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i LỜI CAM ĐOAN Tôi xin cam đoan: Luận án “Nghiên cứu tham số nhiệt động cumulant số vật liệu phương pháp XAFS phi điều hịa” là cơng trình nghiên cứu của riêng tơi. Các số liệu và kết quả trình bày trong luận án là trung thực, đã được các đồng tác giả cho phép sử dụng và chưa từng được công bố trong các tài liệu nào khác. Hà Nội, ngày tháng năm 2020 Tác giả Luận án Cù Sỹ Thắng ii LỜI CẢM ƠN Để hồn thành luận án này, tơi đã nhận được rất nhiều sự giúp đỡ và tạo điều kiện cũng như tình cảm động viên của Lãnh đạo cơ quan cơng tác, các thầy hướng dẫn, các thầy cơ thuộc Bộ phận đào tạo - Viện Khoa học Vật liệu (Nay thuộc Khoa Khoa học Vật liệu và Năng lượng - Học viện Khoa học và Cơng nghệ - Viện Hàn lâm Khoa học và Cơng nghệ Việt Nam), các đồng nghiệp, gia đình và bạn bè. Trước tiên, tôi xin gửi lời cảm ơn sâu sắc tới thầy giáo NGƯT.GS.TSKH. Nguyễn Văn Hùng, ngồi việc hướng dẫn, chỉ bảo về chun mơn, thầy đã dạy tơi về đức tính tự lực, tinh thần hợp tác, niềm say mê và nghiêm túc trong khoa học. Được học tập và làm việc với thầy, tơi cảm nhận được tính nghiêm khắc, tinh thần trách nhiệm và lịng bao dung của thầy với học trò. Những điều mà tơi ln cảm phục và kính trọng. Tơi xin gửi lời cảm ơn chân thành tới GS.TS. Nguyễn Quang Liêm đã quan tâm, tạo điều kiện cho tơi trong suốt thời gian tơi học tập tại Viện Khoa học Vật liệu và Học viện Khoa học và Cơng nghệ. Để hồn thành bản luận án này, tôi đã nhận được sự ủng hộ của Chủ tịch Viện Hàn lâm, Ban Kế hoạch tài chính, lãnh đạo Viện Địa chất, đã cho phép tơi được thực hiện đề tài thuộc Chương trình độc lập trẻ - Viện Hàn lâm Khoa học và Cơng nghệ Việt Nam với mã số VAST. ĐLT.08/13-14. Đó là tiền đề để tơi tiến hành nghiên cứu và hồn thành luận án. Bên cạnh đó, được tiếp cận và sử dụng nguồn dữ liệu quốc tế rất q từ Trung tâm thơng tin tư liệu đã giúp tơi rất nhiều trong q trình thực hiện luận án. Tơi xin gửi lời cảm ơn sâu sắc nhất tới Chủ tịch Viện và các cơ quan trực thuộc Viện. Tơi xin gửi lời cảm ơn tới TS. Wantana Klysubun, TS. Nirawat Thammajak và các đồng nghiệp Viện Nghiên cứu bức xạ Synchrotron-Thái Lan đã nhiệt tình giúp đỡ tơi trong thời gian tơi tiến hành thực nghiệm tại Thái Lan. Khơng thể khơng nhắc tới gia đình, những người ln dành tất cả những điều tốt đẹp nhất cho tơi và ln mong muốn tơi hồn thành nhiệm vụ học tập cũng như trong cơng tác. Tơi cảm ơn mọi người rất nhiều. iii Cuối cùng, tôi xin gửi lời cảm ơn tới Bộ phận đào tạo, các phịng ban của Học viện Khoa học và Cơng nghệ cũng như những người ln ủng hộ, động viên và giúp đỡ tơi mà tơi đã vơ tình chưa nhắc tới ở đây. Tơi xin chân thành cảm ơn! Hà Nội, ngày tháng Nghiên cứu sinh Cù Sỹ Thắng năm 2020 iv MỤC LỤC LỜI CAM ĐOAN i LỜI CẢM ƠN ii DANH MỤC CÁC TỪ VIẾT TẮT .vii DANH MỤC KÝ HIỆU CÁC ĐẠI LƯỢNG VẬT LÝ .viii DANH MỤC CÁC BẢNG BIỂU ix MỞ ĐẦU CHƯƠNG TỔNG QUAN VỀ HỆ SỐ DEBYE-WALLER PHỔ XAFS 1.1 Sơ lược phổ XAFS 1.1.1. Bản chất vật lý của phổ XAFS[30]: 9 1.1.2. Phương trình phổ XAFS 11 1.1.3. Hệ số Debye-Waller của phổ XAFS 15 1.1.4. Các cumulant của phổ XAFS . 17 1.2 Phương pháp nghiên cứu hệ số Debye-Waller phổ XAFS 19 1.2.1. Mơ hình Einstein tương quan . 19 1.2.2. Phương pháp phương trình chuyển động 21 1.2.3. Phương pháp thống kê mô men 25 CHƯƠNG MƠ HÌNH EINSTEIN TƯƠNG QUAN PHI ĐIỀU HÒA TRONG NGHIÊN CỨU CÁC THAM SỐ NHIỆT ĐỘNG PHỔ XAFS 33 2.1 Thế tương tác hiệu dụng mơ hình Einstein tương quan phi điều hịa 33 2.2 Thế tương tác cặp Morse 37 2.2.1. Áp dụng hàm thế Morse để tính tốn các tham số và thế hiệu dụng trong mơ hình Einstein tương quan phi điều hịa với vật liệu cấu trúc fcc, hcp 41 2.2.2. Áp dụng hàm thế Morse để tính tốn các tham số và thế hiệu dụng trong mơ hình Einstein tương quan phi điều hịa với vật liệu cấu trúc kim cương . 45 2.3 Thế tương tác Stillinger-Weber 47 2.4 Tính tốn tham số nhiệt động phổ XAFS theo mơ hình Einstein tương quan phi điều hịa 49 2.4.1. Tính các cumulant trong mơ hình Einstein tương quan phi điều hịa 49 v 2.4.2. Dẫn giải các cumulant thơng qua cumulant bậc 2 trong mơ hình Einstein tương quan phi điều hòa 58 2.4.3. Tính hệ số giãn nở nhiệt của vật liệu trong mơ hình Einstein tương quan phi điều hịa . 60 2.4.4. Đánh giá kết quả tính cumulant bậc 2 của phổ XAFS sử dụng thế Morse và thế Stilinger-Weber trong mơ hình Einstein tương quan phi điều hịa và phương pháp mơ men với các kết quả khác đối với vật liệu bán dẫn cấu trúc kim cương 62 2.5 Các hiệu ứng lượng tử giới hạn nhiệt độ thấp gần cổ điển nhiệt độ cao 65 CHƯƠNG HỆ ĐO THỰC NGHIỆM VÀ ÁP DỤNG MƠ HÌNH EINSTEIN TƯƠNG QUAN PHI ĐIỀU HỊA TRONG NGHIÊN CỨU CÁC THAM SỐ NHIỆT ĐỘNG PHỔ XAFS VẬT LIỆU CẤU TRÚC HCP VÀ FCC 67 3.1 Hệ thống xạ synchrotron hệ đo phổ XAFS 67 3.1.1. Khái quát chung về hệ đo phổ XAFS 68 3.1.2. Quá trình chuẩn bị mẫu đo thực nghiệm phổ XAFS phụ thuộc nhiệt độ . 72 3.2 Chương trình xử lý phổ cấu trúc tinh tế hấp thụ tia X (XAFS) 74 3.3 Kết thực nghiệm xác định hệ số Debye-Waller phổ XAFS vật liệu cấu trúc hcp 76 3.4 Xác định tham số nhiệt động phổ XAFS từ số liệu thực nghiệm hệ số Debye-Waller hay cumulant bậc hai theo mơ hình Einstein tương quan phi điều hịa vật liệu cấu trúc hcp 78 3.5 Kết thực nghiệm xác định hệ số Debye-Waller phổ XAFS vật liệu cấu trúc fcc 80 3.6 Xác định tham số nhiệt động phổ XAFS từ số liệu thực nghiệm hệ số Debye-Waller hay cumulant bậc hai theo mơ hình Einstein tương quan phi điều hịa vật liệu cấu trúc fcc (Cu) 82 CHƯƠNG MƠ HÌNH EINSTEIN TƯƠNG QUAN PHI ĐIỀU HÒA TRONG NGHIÊN CỨU THÀNH PHẦN PHA VÀ BIÊN ĐỘ PHỔ XAFS VẬT LIỆU CẤU TRÚC HCP VÀ FCC 85 4.1 Khái quát phổ XAFS phi điều hòa 85 4.2 Hệ số Debye-Waller phổ XAFS với đóng góp phi điều hòa 86 4.2.1. Xác định hệ số Grüneisen G . 86 vi 4.2.2. Xác định hệ số phi điều hòa (T) . 88 4.3 Phổ XAFS với đóng góp phi điều hòa 89 4.4 Thành phần phi điều hòa pha biên độ phổ XAFS vật liệu cấu trúc hcp (Zn) 90 4.5 Thành phần phi điều hòa pha biên độ phổ XAFS vật liệu cấu trúc fcc (Cu) 92 4.5.1.Thành phần phi điều hòa của cumulant bậc 2 và hệ số phi điều hòa (T) 92 4.5.2.Thành phần phi điều hòa của pha và biên độ phổ XAFS . 93 KẾT LUẬN VÀ KIẾN NGHỊ 96 DANH MỤC CÁC CƠNG TRÌNH CÔNG BỐ CỦA TÁC GIẢ 97 TÀI LIỆU THAM KHẢO 98 PHỤ LỤC 109 vii DANH MỤC CÁC TỪ VIẾT TẮT Từ viết tắt Tiếng Anh Tiếng Việt ACEM Anharmonic Correlated Einstein Mô hình Einstein tương quan phi Model điều hịa DCF Displacement Correlation Function Hàm dịch chuyển tương quan DFP Density Function Theory Lý thuyết hàm mật độ EM Equation of Motion Phương trình chuyển động EXAFS Extended- XAFS Cấu trúc tinh tế hấp thụ tia X vùng mở rộng. FCC Face-Centered Cubic Lập phương tâm mặt FEFF Force Effective Tên phần mềm xử lý phổ (viết tắt của Lực hiệu dụng) GGA Generalized Gradient Appoximation Gần đúng gradien mở rộng HCP Hexagonal Close Packed Lục giác xếp chặt h-GGA Hybrid GGA Phương pháp GGA lai LDA Local Density Approximation Gần đúng mật độ địa phương MSRD Mean Square Relative Displacement Độ dịch chuyển tương đối bình phương trung bình PES Photo-Electron Spectroscopy Phổ quang điện tử SLRI Synchrotron Light Research Instite Viện Nghiên cứu bức xạ synchrotron (Thái Lan) TM Transmission Mode Chế độ truyền qua VDOS Vibrational Density of state Mật độ trạng thái dao động XAFS X-ray Absorption Fine Structure Cấu trúc tinh tế hấp thụ tia X XANES X ray Absorption Near - Edge Structure Cấu trúc gần cận hấp thụ tia X XRF X ray Fluorescence Huỳnh quang tia X viii DANH MỤC KÝ HIỆU CÁC ĐẠI LƯỢNG VẬT LÝ Ký hiệu Tiếng Anh Tiếng Việt a Lattice Expansion Coefficient Hệ số giãn nở mạng µ Effective Mass Khối lượng hiệu dụng Absorption Coefficient Hệ số hấp thụ E Einstein Frequency Tần số Einstein D Debye Frequency Tần số Debye E Einstein Temperature Nhiệt độ Einstein R Interatomic Distance Khoảng cách liên kết nguyên tử k3 Anharmonic Coefficients Hệ số phi điều hòa keff Effective Elastic Coefficients Hệ số đàn hồi hiệu dụng eff Effective Potential Thế tương tác hiệu dụng (1) First-order cumulant Cumulant bậc 1 (2) Second-order cumulant Cumulant bậc 2 (3) Third-order cumulant Cumulant bậc 3 H2 Harmonic Second cumulant Cumulant bậc 2 điều hòa A2 Anharmonic Second cumulant Cumulant bậc 2 phi điều hịa T Coefficient of Thermal Expansion Hệ số giãn nở nhiệt µ(E) , D Parameters of the Morse Potential Các tham số thế Morse ix DANH MỤC CÁC BẢNG BIỂU Bảng Các tham số thế Morse của đồng (Cu) từ các nguồn tài liệu[56] 38 Bảng 2. Các tham số thế Morse của đồng (Cu) và kẽm (Zn) tính tốn lý thuyết. 41 Bảng 4: Các tham số nhiệt động trong giới hạn nhiệt độ 66 -***** - Bảng 1. Giá trị của các cumulant và hệ số giãn nở nhiệt của Zn giữa lý thuyết (LT) và thực nghiệm (TN) tại các nhiệt độ. Ký hiệu: MHĐH- Mơ hình điều hịa. 77 Bảng 2. Giá trị của các cumulant và tham số phi điều hịa của Cu giữa lý thuyết (LT) và thực nghiệm (TN) tại các nhiệt độ. 81 x DANH MỤC CÁC HÌNH VẼ-ĐỒ THỊ Hình 1.1: Giản đồ q trình hấp thụ tia X bởi điện tử lỗ trống và q trình hủy hấp thụ tia X bởi tạo lỗ trống lớp lõi ngun tử. 8 Hình 1.2: Phổ XAFS tại cận hấp thụ K ở các nhiệt độ khác nhau của phoi Cu. . 8 Hình 1.3: Sự hấp thụ tia X của vật liệu. 9 Hình 1.4: Giản đồ mơ tả hấp thụ tia X thơng qua hiệu ứng quang điện. 9 Hình 1.5: Giản đồ mơ tả cấu trúc tinh tế hấp thụ tia X. . 10 Hình 1.6: Độ dịch chuyển bình phương trung bình và hệ số Debye-Waller đối với lớp thứ nhất của Cu phụ thuộc nhiệt độ từ các mơ hình tính tốn khác nhau 20 Hình 1.7: Sự phụ thuộc nhiệt độ của hệ số Debye-Waller với các phương pháp tính tốn và các mơ hình khác nhau 21 -***** - Hình 2.1: Dao động tử điều hịa[47]. . 33 Hình 2.2: Hàm thế tương tác đơn cặp của Cu[47]. 34 Hình 2.3: Tinh thể cấu trúc lập phương tâm mặt fcc[47] . 41 Hình 2.4: Tinh thể cấu trúc lục giác xếp chặt hcp[47]. 44 Hình 2.5: Tinh thể cấu trúc kim cương[47]. 45 Hình 6: Sự phụ thuộc nhiệt độ của cumulant bậc 2 sử dụng thế Stillinger-Weber theo phương pháp thống kê mơ men đối với Si. 64 Hình 7: Sự phụ thuộc nhiệt độ của cumulant bậc 2 sử dụng thế Stillinger-Weber theo phương pháp thống kê mô men đối với Ge. 64 -***** - Hình 3.1: Mơ hình một hệ synchrotron hiện đại [75]. 68 Hình 3.2: Cấu hình một đầu ra đo phổ hấp thụ tia X hiện đại[75]. 69 Hình 3.3: Các hệ synchrotron trên thế giới. 70 109 PHỤ LỤC Tính yếu tố tốn tử ma trận: ˆ ˆ ˆ aaa ˆ ˆ ˆ aa ˆ ˆ aˆ aa ˆ ˆ aˆ aˆ aa ˆ ˆ aˆ aa ˆ ˆ aˆ aˆ aˆ aˆ aˆ aˆ ) n n y n ( )3 n (aaa Tính từng thành phần ta được: ˆ ˆ ˆ n n n aa ˆ ˆ n n n aa ˆ ˆ n n n n aˆ n n n n n n 2 n aaa ˆ ˆ ˆ n n n aa ˆ ˆ n n n n aˆ n (n 2) n n n ( n 2) n n aaa ˆ ˆ aˆ n n aˆ (n 1) n (n 1) n aˆ n (n 1) n n n (n 1) n n aa ˆ ˆ aˆ n n aa ˆ ˆ n n n n aa ˆ ˆ n n n aˆ n n n n n aˆ n n aa ˆ ˆ n n aˆ aˆ n n n n aˆ aˆ n n n n n n n n aˆ aa ˆ ˆ n n aˆ aˆ n n n n aˆ aˆ n (n 2) n n n 2 n aˆ aa n aˆ aˆ aˆ n n aˆ (n 1) n (n 1) n aˆ n (n 1) n n n ( n 1) n n n 2 n aˆ aˆ aˆ ) n n aˆ aˆ n n n n aˆ aˆ n n n aˆ n n n n n aˆ n n n n n n n n n n n 4 Vậy: n y n ( )3[(n 2) n (n 1) n n n 1] 3 ( ) n 1[(n 2) (n 1) n]=3( ) (n 1) Tương tự đối với yếu tố ma trận: ˆ ˆ ˆ aaa ˆ ˆ ˆ aa ˆ ˆ aˆ aa ˆ ˆ aˆ aˆ aa ˆ ˆ aˆ aa ˆ ˆ aˆ aˆ aˆ aˆ aˆ aˆ ) n n y n ( )3 n (aaa ˆ ˆ ˆ n n aa ˆ ˆ n n n n aa ˆ ˆ n n n aˆ n n n aaa n n n aˆ n n n n n n n n n n n n n n ˆ ˆ ˆ n n aa ˆ ˆ n n n n aa ˆ ˆ n n n aˆ n n (n 4) n aˆ n n aaa (n 4) n n n (n 4) n n n 2 110 ˆ ˆ aˆ n n aˆ (n 3) n (n 3) n aˆ n (n 3) n n aa n n (n 3) n n n 3 ˆ ˆ aˆ n n aa ˆ ˆ n n n n aa ˆ ˆ n n n aˆ n n n n n aˆ n n aa n n n n n n n n n n 4 ˆ ˆ n n aˆ aˆ n n n n aˆ aˆ n n n n n (n 2) n n n 2 n aˆ aa ˆ ˆ n n aˆ aˆ n n n n aˆ aˆ n (n 4) n n n 4 n aˆ aa n aˆ aˆ aˆ n n aˆ (n 3) n (n 3) n aˆ n (n 3) n n n (n 3) n n n 4 n aˆ aˆ aˆ ) n n aˆ aˆ n n n n aˆ aˆ n n n aˆ n n n n n aˆ n n n n n n n n n n n 6 Vậy: n y n ( )3[(n+1)(n+2)(n+3)]2 Giá trị thực nghiệm Hệ số Debye-Waller nhiệt độ cao: 2 TN (T) TN ( H ) (T) 1 Trong đó: TN ( H ) (T) : giá trị đo thực nghiệm FEFF 1 : giá trị sai lệch thực nghiệm FEFF : giá trị sai lệch FEFF và phương pháp lý thuyết khác. Giá trị chấp nhận 1 ~ 5-10% tùy thuộc nhiệt độ và vật liệu nghiên cứu. Giá trị ~ 15-20% tùy thuộc nhiệt độ và vật liệu nghiên cứu. Ở đây, chúng tôi đánh giá qua các phương pháp trong tài liệu[58,82,88]. 111 Các số liệu đo phổ XAFS thực nghiệm Đối với Cu: %rcu300=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769 ,0.21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0 46019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0 70563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505 ,1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.47262 16,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.74873 81,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.0248 546,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.300 9712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.577 0877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.853 2043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.12 93208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.40 54373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.68 15539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.9 576704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.2 33787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4 5099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457, 5.0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.307573 5,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.58369 01,5.6143697,5.6450493]; %thucnghiem300=[0.014634428,0.016019957,0.021275093,0.030457523,0.041108972,0.0 50152268,0.054970943,0.054228976,0.049330445,0.047175867,0.058211279,0.082397112,0.111 58706,0.13857507,0.15782675,0.16534714,0.15923054,0.14089414,0.1179126,0.10869843,0.131 59947,0.17779126,0.2283723,0.2701405,0.29427685,0.29502816,0.26964053,0.21874342,0.1475 2225,0.075357259,0.091631162,0.1799206,0.26843106,0.34002039,0.38718806,0.40897304,0.41 388136,0.4234648,0.46788306,0.56450512,0.70352305,0.85955563,1.0043341,1.1106079,1.1531 961,1.1101898,0.96479342,0.70843068,0.35453079,0.26507335,0.80000324,1.4464939,2.130915 9,2.8063396,3.4261964,3.9482337,4.3434877,4.6102028,4.7937789,5.008474,5.4368772,6.26704 93,7.5926343,9.3833232,11.534331,13.914502,16.386948,18.816158,21.072406,23.036576,24.60 5524,25.697311,26.255636,26.252915,25.69164,24.603833,23.048599,21.107987,18.881495,16.4 79721,14.017776,11.609109,9.3603996,7.3678754,5.7141444,4.4606187,3.6247333,3.14414,2.87 90288,2.6814512,2.4551578,2.1603505,1.7950301,1.3816014,0.97326708,0.71297241,0.8309983 8,1.2295862,1.7053699,2.1767585,2.6071038,2.9737438,3.2615339,3.4621252,3.5745001,3.6054 474,3.5694423,3.4876166,3.3855442,3.2896397,3.2224091,3.1978011,3.2188329,3.2790202,3.36 68204,3.4705872,3.5820013,3.6974507,3.8178175,3.9473251,4.0919608,4.2578352,4.4497704,4 6703457,4.9195261,5.1948241,5.4917893,5.8045429,6.1261104,6.4484344,6.7621045,7.055987,7 3170102,7.5303531,7.6801942,7.7510411,7.7295305,7.6065051,7.379149,7.0530001,6.6437204, 6.1785401,5.6971246,5.2509376,4.8986954,4.6944099,4.6685654,4.8140892,5.0910455,5.445789 7,5.8279436,6.1974778,6.5246891,6.7875721,6.9691506,7.0557513,7.0364173,6.9033108,6.6527 816,6.2867357,5.8139903,5.2514467,4.6251306,3.971425,3.3389869,2.7908583,2.4005178,2.224 1591,2.2510421,2.4005065,2.5808033,2.7285736,2.8107685,2.8157326,2.7456009,2.6110759,2.4 27667,2.2127501,1.9831862,1.7534694,1.5345002,1.3331264,1.1525388,0.99340836,0.85537204] ; %rcu300=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769 ,0.21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0 46019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0 70563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 112 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505 ,1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.47262 16,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.74873 81,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.0248 546,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.300 9712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.577 0877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.853 2043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.12 93208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.40 54373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.68 15539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.9 576704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.2 33787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4 5099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457, 5.0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.307573 5,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.58369 01,5.6143697,5.6450493]; %fefffit300=[0.10995779,0.10996803,0.11140949,0.11715161,0.1282755,0.14214771,0.1 5378658,0.15825654,0.15227131,0.1353074,0.11127376,0.092310973,0.098124879,0.12984404,0 16933849,0.20266041,0.22152036,0.2212944,0.20088834,0.16399882,0.12390752,0.11403739,0 15627624,0.2213373,0.28347209,0.32910088,0.35004749,0.34185479,0.30364873,0.23820118,0 15199489,0.057725806,0.060642755,0.14654688,0.21399756,0.24916927,0.24370794,0.1931927 6,0.097701949,0.039039276,0.20523896,0.38896872,0.57293566,0.73854695,0.86764181,0.9453 4745,0.96436366,0.93236108,0.88541125,0.9013732,1.0662244,1.3918109,1.8260449,2.3111677, 2.8010912,3.2633942,3.6841926,4.077175,4.4932896,5.022175,5.7728582,6.8345267,8.2438032, 9.9807523,11.984245,14.168157,16.432131,18.668649,20.768822,22.627989,24.15131,25.259077 ,25.891372,26.011683,25.609152,24.699246,23.322759,21.543198,19.442735,17.11702,14.66926 6,12.204084,9.8216079,7.6125217,5.6547124,4.0125131,2.7392935,1.8782872,1.4283718,1.2603 44,1.1713158,1.0435307,0.85703334,0.64443878,0.47183178,0.42043312,0.48043887,0.5547418 8,0.58504815,0.55460211,0.46735524,0.33950463,0.20065749,0.1313497,0.20885358,0.3088569 5,0.37553783,0.3956209,0.36749576,0.29652111,0.19341071,0.076067805,0.075023248,0.18779 519,0.28417426,0.3503126,0.38040406,0.37341168,0.33262356,0.26513216,0.18149562,0.09849 8181,0.067108374,0.11696256,0.16937227,0.20094489,0.20710509,0.18864398,0.15001671,0.09 9632943,0.057340938,0.069741384,0.11445184,0.15386422,0.17788855,0.18335312,0.17041362, 0.14189109,0.10327623,0.064898859,0.051704704,0.075364208,0.10492605,0.12548325,0.13265 113,0.12567633,0.10608849,0.077395775,0.046112233,0.031215663,0.050508807,0.075531548,0 093435704,0.1007781,0.096738184,0.082141269,0.059156711,0.031435478,0.013547207,0.0357 68813,0.060650695,0.079412242,0.089942729,0.091571389,0.084777934,0.071094807,0.053102 933,0.035039072,0.025576691,0.031870832,0.043319805,0.051799127,0.054875093,0.05216911 3,0.04440056,0.033151213,0.021180583,0.014796003,0.019927864,0.02819501,0.034012319,0.0 35818666,0.033341495,0.027013244,0.017770696]; %rcu400=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769 ,0.21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0 46019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0 70563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505 ,1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.47262 16,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.74873 81,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.0248 546,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.300 9712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.577 0877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.853 2043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.12 113 93208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.40 54373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.68 15539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.9 576704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.2 33787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4 5099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457, 5.0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.307573 5,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.58369 01,5.6143697,5.6450493]; 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%rcu500=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769 ,0.21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0 46019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0 70563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505 ,1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.47262 16,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.74873 81,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.0248 546,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.300 9712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.577 0877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.853 2043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.12 93208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.40 54373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.68 15539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.9 576704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.2 33787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4 5099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457, 5.0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.307573 5,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.58369 01,5.6143697,5.6450493]; %fefffit500=[0.087104803,0.090009154,0.097372233,0.10623021,0.11370065,0.1177718, 0.11748515,0.11302151,0.10585436,0.098869165,0.095880637,0.099662012,0.10964026,0.12239 128,0.13401097,0.14158112,0.14365141,0.140485,0.13432318,0.12940304,0.1307237,0.1408831 4,0.1578538,0.17665046,0.19212025,0.20030798,0.19885146,0.18714372,0.16653298,0.1407050 3,0.11634097,0.10275828,0.1054138,0.11808253,0.12989112,0.13376725,0.12831205,0.1201014 2,0.12694246,0.1656511,0.23251652,0.31508882,0.40303231,0.48860609,0.56660701,0.6352835 6,0.69773493,0.76297565,0.84519912,0.95983109,1.1176076,1.3210127,1.5654681,1.8432529,2 1475387,2.4756675,2.8315574,3.2268337,3.6799067,4.2124742,4.8440145,5.5860842,6.4384167, 7.3876949,8.4085672,9.4659662,10.517988,11.518956,12.422496,13.184535,13.766115,14.13587 4,14.272076,14.164045,13.812898,13.231538,12.443885,11.483401,10.391025,9.2126525,7.9963 497,6.7894984,5.6360522,4.5740531,3.6334689,2.8342842,2.1846532,1.6790935,1.297728,1.009 2346,0.77925126,0.58055782,0.39852629,0.23011021,0.079549187,0.046537174,0.14102454,0.2 0046045,0.22437359,0.21610275,0.18260393,0.13482971,0.091678021,0.085759461,0.11707606, 0.1513983,0.17280065,0.17675034,0.1639707,0.1393141,0.11263898,0.099879598,0.11175019,0 13793471,0.16333018,0.17935076,0.18229563,0.17156674,0.14886551,0.11781629,0.084135345, 116 0.057539921,0.052505708,0.066197347,0.080980809,0.088460475,0.086423029,0.075447169,0.0 58108,0.039799241,0.032404672,0.043397642,0.059799374,0.07268357,0.078861815,0.0774014 16,0.068746113,0.054490487,0.037584185,0.024326084,0.026090559,0.03821499,0.049553065,0 056243522,0.057163797,0.052439576,0.043143263,0.03138419,0.021376543,0.020700779,0.028 674556,0.037294962,0.042928378,0.044413464,0.041722845,0.03570369,0.028223966,0.022759 632,0.023430446,0.0292949,0.036006951,0.040839767,0.042583459,0.040888904,0.035998133,0 028620526,0.019911984,0.011909831,0.009511507,0.014044722,0.019156781,0.022359189,0.02 3069455,0.021332926,0.017574487,0.012539808,0.007511954,0.005681285,0.008614785,0.0120 74224,0.014311531,0.014933183,0.014014416,0.011984873,0.009700992]; Đối với Zn: rzn300=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769,0 21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0.4 6019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0.7 0563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505, 1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.472621 6,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.748738 1,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.02485 46,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.3009 712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.5770 877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.8532 043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.129 3208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.405 4373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.681 5539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.95 76704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.23 3787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4.5 099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457,5 0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.3075735 ,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.583690 1,5.6143697]; 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thucnghiem600=[0.12793751,0.12265847,0.10741094,0.084067484,0.0565579,0.0359283 32,0.044955078,0.071672628,0.097618601,0.11664572,0.12589336,0.1239565,0.11065213,0.087 109526,0.056507524,0.031063234,0.047542907,0.085837526,0.12375595,0.15520889,0.1767309 7,0.18615884,0.18277413,0.16790021,0.14631695,0.1292169,0.13432326,0.16940519,0.2240067, 0.28570038,0.34599097,0.39894682,0.44018177,0.46653144,0.47600124,0.46779393,0.44236165 ,0.4015093,0.34868266,0.28981284,0.23554156,0.20455902,0.21653807,0.2684614,0.34143804,0 42161095,0.50175519,0.57821707,0.6492986,0.7146029,0.77476163,0.83129387,0.88648033,0.9 431853,1.0045884,1.0738288,1.153618,1.2459106,1.3517187,1.4710943,1.6032389,1.7466636,1 8993266,2.058709,2.2218244,2.3851844,2.5447569,2.6959554,2.8336923,2.9525166,3.0468404,3 1112453,3.1408443,3.1316717,3.0810644,2.988004,2.853392,2.680238,2.4737571,2.2413828,1.9 927211,1.7394765,1.4953473,1.2757045,1.0963507,0.96990748,0.89939235,0.87382089,0.87255 284,0.87488988,0.86612667,0.83845789,0.78965712,0.7214987,0.63847521,0.54683135,0.45384 347,0.36725402,0.29460556,0.24174119,0.20971819,0.19250183,0.18014937,0.16470616,0.1430 1411,0.11762516,0.09980327,0.10929846,0.15044101,0.21002771,0.27837244,0.3504532,0.4231 122 6213,0.49411293,0.56118492,0.62235545,0.67567902,0.71935699,0.7518599,0.77206816,0.7794 0065,0.77390842,0.75632075,0.72804262,0.69111296,0.6481393,0.60222248,0.55686511,0.5158 124,0.4827109,0.46046495,0.45036699,0.45145656,0.46063826,0.47352998,0.48547695,0.49228 555,0.4906271,0.47824961,0.45411954,0.41856156,0.37344745,0.32251902,0.27196913,0.23109 633,0.2108845,0.21642843,0.24042864,0.27009928,0.29540548,0.31039999,0.31223669,0.30039 876,0.27633505,0.24338374,0.20697768,0.17503285,0.1570895,0.15860255,0.17467174,0.19500 588,0.21147215,0.21964922,0.21812318,0.20803724,0.19318998,0.18038918,0.17860429,0.1944 128,0.22707275,0.27069221,0.31917717,0.36810506,0.4146273,0.45702434,0.49432246,0.52599 103,0.55170629,0.57118619,0.58410693,0.59010185,0.58882751,0.58006859,0.56384814]; rzn600=[0,0.030679616,0.061359232,0.092038847,0.12271846,0.15339808,0.18407769,0 21475731,0.24543693,0.27611654,0.30679616,0.33747577,0.36815539,0.398835,0.42951462,0.4 6019424,0.49087385,0.52155347,0.55223308,0.5829127,0.61359232,0.64427193,0.67495155,0.7 0563116,0.73631078,0.76699039,0.79767001,0.82834963,0.85902924,0.88970886,0.92038847,0 95106809,0.9817477,1.0124273,1.0431069,1.0737866,1.1044662,1.1351458,1.1658254,1.196505, 1.2271846,1.2578642,1.2885439,1.3192235,1.3499031,1.3805827,1.4112623,1.4419419,1.472621 6,1.5033012,1.5339808,1.5646604,1.59534,1.6260196,1.6566993,1.6873789,1.7180585,1.748738 1,1.7794177,1.8100973,1.8407769,1.8714566,1.9021362,1.9328158,1.9634954,1.994175,2.02485 46,2.0555343,2.0862139,2.1168935,2.1475731,2.1782527,2.2089323,2.239612,2.2702916,2.3009 712,2.3316508,2.3623304,2.39301,2.4236896,2.4543693,2.4850489,2.5157285,2.5464081,2.5770 877,2.6077673,2.638447,2.6691266,2.6998062,2.7304858,2.7611654,2.791845,2.8225246,2.8532 043,2.8838839,2.9145635,2.9452431,2.9759227,3.0066023,3.037282,3.0679616,3.0986412,3.129 3208,3.1600004,3.19068,3.2213597,3.2520393,3.2827189,3.3133985,3.3440781,3.3747577,3.405 4373,3.436117,3.4667966,3.4974762,3.5281558,3.5588354,3.589515,3.6201947,3.6508743,3.681 5539,3.7122335,3.7429131,3.7735927,3.8042724,3.834952,3.8656316,3.8963112,3.9269908,3.95 76704,3.98835,4.0190297,4.0497093,4.0803889,4.1110685,4.1417481,4.1724277,4.2031074,4.23 3787,4.2644666,4.2951462,4.3258258,4.3565054,4.3871851,4.4178647,4.4485443,4.4792239,4.5 099035,4.5405831,4.5712627,4.6019424,4.632622,4.6633016,4.6939812,4.7246608,4.7553404,4 7860201,4.8166997,4.8473793,4.8780589,4.9087385,4.9394181,4.9700978,5.0007774,5.031457,5 0621366,5.0928162,5.1234958,5.1541754,5.1848551,5.2155347,5.2462143,5.2768939,5.3075735 ,5.3382531,5.3689328,5.3996124,5.430292,5.4609716,5.4916512,5.5223308,5.5530105,5.583690 1,5.6143697]; fefffit600=[0.009701051,0.00973577,0.009841024,0.010025546,0.010317055,0.01076752 9,0.011441106,0.012384477,0.013596382,0.01501718,0.016543699,0.018058077,0.019458005,0 020682125,0.021727762,0.022657316,0.023587472,0.024656437,0.02597343,0.027569696,0.029 376359,0.031239435,0.032960037,0.034339825,0.035218642,0.035499946,0.035163769,0.03426 7508,0.032935039,0.031336502,0.029666557,0.028138161,0.027016128,0.026700518,0.0278021 43,0.031058939,0.037049235,0.045987975,0.05780036,0.072286792,0.089224146,0.10841644,0 12973451,0.15315779,0.17881377,0.20700446,0.23820916,0.27305716,0.31227332,0.35660919,0 40677881,0.46341686,0.52706835,0.59820699,0.67726988,0.76469066,0.8609133,0.96637266,1 0814351,1.2063014,1.3408839,1.4846756,1.6366327,1.7950907,1.9577263,2.1215761,2.283108,2 4383449,2.583028,2.7128106,2.8234683,2.9111126,2.9723954,3.0046903,3.0062415,2.9762704, 2.9150335,2.8238269,2.7049384,2.5615484,2.3975852,2.2175434,2.0262759,1.8287702,1.629923 6,1.4343283,1.2460803,1.0686215,0.90462551,0.75593366,0.62354794,0.50768284,0.40787732,0 32316219,0.25227283,0.1938909,0.14689505,0.11059003,0.084801034,0.069434534,0.06313467 4,0.062590252,0.064222726,0.06581283,0.066521324,0.066356312,0.065728031,0.065127257,0 0648904,0.0650741,0.065471267,0.065737994,0.065547369,0.064700522,0.063172366,0.061099 858,0.058727739,0.056326845,0.054105039,0.052140172,0.050364499,0.048608586,0.04668138 7,0.044449045,0.041885682,0.03908771,0.036253245,0.033629669,0.031435016,0.029773921,0 028590783,0.027696798,0.026857484,0.025886484,0.024703954,0.023351952,0.021974755,0.02 0769107,0.019908442,0.019463129,0.019363993,0.019439588,0.019497833,0.019396879,0.0190 7925,0.018573188,0.017971408,0.017393704,0.016940373,0.016651368,0.016491673,0.0163717 31,0.016189182,0.015868582,0.015384977,0.014769139,0.014096893,0.013464757,0.012955628, 0.012605185,0.012386573,0.012224152,0.012027491,0.011725699,0.011289077,0.010736159,0.0 10128621,0.009555134,0.009103916,0.008828622,0.008723838,0.008728725,0.008756887,0.008 123 730575,0.00860208,0.008360209,0.008026497,0.007645114,0.007268484,0.006940723,0.006683 469,0.006490574,0.006335015,0.006183893]; ... nghiên? ?cứu? ?phát triển mơ hình Einstein tương quan phi điều hịa thành? ?phương? ?pháp? ? hồn chỉnh, thuận tiện? ?và? ?bao qt đối với phổ? ?XAFS. Vì vậy,? ?nghiên? ?cứu? ?sinh lựa 3 chọn đề tài? ?nghiên? ?cứu? ?là: ? ?Nghiên cứu tham số nhiệt động cumulant số vật liệu phương pháp XAFS. .. quả phù hợp tốt với? ?số? ?liệu? ?thực nghiệm hơn? ?các? ?phương? ?pháp? ?khác. 1.2.2 Phương pháp phương trình chuyển động Phương? ?pháp? ?phương? ?trình chuyển? ?động? ?được sử dụng để? ?nghiên? ?cứu? ?và? ?tính tốn? ?các? ?tham? ?số? ?của? ?phương? ?trình? ?XAFS? ?trong? ?trường hợp đa tán xạ. Xuất phát từ ... Bảng 2.1 đưa ra một? ?số? ?giá trị? ?của? ?các? ?tham? ? số? ?thế Morse từ? ?các? ?nguồn tài liệu? ?khác nhau.? ?Trong? ?q trình tính tốn? ?các? ?tham? ?số? ?nhiệt? ?động? ?của? ?phổ? ?XAFS, ta có thể sử dụng? ?các? ?tham? ?số? ?thu được từ? ?các? ?giá trị thực nghiệm hay? ?các? ?giá trị tính