Nghiên cứu các tham số nhiệt động và các cumulant của một số vật liệu trong phương pháp XAFS phi điều hòa

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” cơng trình nghiên cứu riêng tơi Các số liệu kết trình bày luận án trung thực, đồng tác giả cho phép sử dụng chưa công bố tài liệu 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 nhận nhiều giúp đỡ tạo điều kiện tình cảm động viên Lãnh đạo quan công tác, thầy hướng dẫn, thầy cô thuộc Bộ phận đào tạo - Viện Khoa học Vật liệu (Nay thuộc Khoa Khoa học Vật liệu Năng lượng - Học viện Khoa học Công nghệ - Viện Hàn lâm Khoa học Công nghệ Việt Nam), đồng nghiệp, gia đình bạn bè Trước tiên, xin gửi lời cảm ơn sâu sắc tới thầy giáo NGƯT.GS.TSKH Nguyễn Văn Hùng, việc hướng dẫn, bảo chuyên môn, thầy dạy đức tính tự lực, tinh thần hợp tác, niềm say mê nghiêm túc khoa học Được học tập làm việc với thầy, cảm nhận tính nghiêm khắc, tinh thần trách nhiệm lịng bao dung thầy với học trị Những điều mà tơi ln cảm phục kính trọng Tơi xin gửi lời cảm ơn chân thành tới GS.TS Nguyễn Quang Liêm quan tâm, tạo điều kiện cho suốt thời gian học tập Viện Khoa học Vật liệu Học viện Khoa học Cơng nghệ Để hồn thành luận án này, nhận ủng hộ Chủ tịch Viện Hàn lâm, Ban Kế hoạch tài chính, lãnh đạo Viện Địa chất, cho phép tơi thực đề tài thuộc Chương trình độc lập trẻ - Viện Hàn lâm Khoa học Cơng nghệ Việt Nam với mã số VAST ĐLT.08/13-14 Đó tiền đề để tiến hành nghiên cứu hồn thành luận án Bên cạnh đó, tiếp cận sử dụng nguồn liệu quốc tế quí từ Trung tâm thông tin tư liệu giúp nhiều q trình thực luận án Tơi xin gửi lời cảm ơn sâu sắc tới Chủ tịch Viện quan trực thuộc Viện Tôi xin gửi lời cảm ơn tới TS Wantana Klysubun, TS Nirawat Thammajak đồng nghiệp Viện Nghiên cứu xạ Synchrotron-Thái Lan nhiệt tình giúp đỡ tơi thời gian tiến hành thực nghiệm Thái Lan Khơng thể khơng nhắc tới gia đình, người ln dành tất điều tốt đẹp cho ln mong muốn tơi hồn thành nhiệm vụ học tập công tác Tôi cảm ơn người nhiều iii Cuối cùng, xin gửi lời cảm ơn tới Bộ phận đào tạo, phòng ban Học viện Khoa học Công nghệ người ủng hộ, động viên giúp đỡ tơi mà tơi vơ tình chưa nhắc tới Tôi 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 .7 1.1 Sơ lược phổ XAFS 1.1.1 Bản chất vật lý phổ XAFS [30] : 1.1.2 Phương trình phổ XAFS 11 1.1.3 Hệ số Debye-Waller phổ XAFS 15 1.1.4 Các cumulant 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 HỊA 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 hòa.33 2.2 Thế tương tác cặp Morse 37 2.2.1 Áp dụng hàm Morse để tính tốn tham số hiệu dụng mơ hình Einstein tương quan phi điều hịa với vật liệu cấu trúc fcc, hcp 41 2.2.2 Áp dụng hàm Morse để tính tốn tham số hiệu dụng mơ hình Einstein tương quan phi điều hòa 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 hòa 49 2.4.1 Tính cumulant mơ hình Einstein tương quan phi điều hịa 49 v 2.4.2 Dẫn giải cumulant thông qua cumulant bậc mơ hình Einstein tương quan phi điều hòa 58 2.4.3 Tính hệ số giãn nở nhiệt vật liệu mơ hình Einstein tương quan phi điều hòa 60 2.4.4 Đánh giá kết tính cumulant bậc phổ XAFS sử dụng Morse Stilinger-Weber mơ hình Einstein tương quan phi điều hịa phương pháp mơ men với kết khác 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 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 mô 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 hòa vật liệu cấu trúc fcc (Cu) 82 CHƯƠNG MƠ HÌNH EINSTEIN TƯƠNG QUAN PHI ĐIỀU HỊA 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 hịa 86 4.2.1 Xác định hệ số Grüneisen γ G 86 vi 4.2.2 Xác định hệ số phi điều hòa β (T) 88 4.3 Phổ XAFS với đóng góp phi điều hịa 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 cumulant bậc hệ số phi điều hòa β (T) 92 4.5.2.Thành phần phi điều hòa pha biên độ phổ XAFS 93 KẾT LUẬN VÀ KIẾN NGHỊ 96 DANH MỤC CÁC CƠNG TRÌNH CƠNG 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 Model Mơ hình Einstein tương quan phi điều hòa 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 Lực hiệu dụng) GGA Generalized Gradient Appoximation Gần gradien mở rộng HCP Hexagonal Close Packed Lục giác xếp chặt h-GGA Hybrid GGA Phương pháp GGA lai LDA Local Density Approximation Gần 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 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 ωE Einstein Frequency Tần số Einstein ω Debye Frequency Tần số Debye θE Einstein Temperature Nhiệt độ Einstein R Interatomic Distance Khoảng cách liên kết nguyên tử k3 Anharmonic Coefficients Hệ số phi điều hòa k Effective Elastic Coefficients Hệ số đàn hồi hiệu dụng δϕ Effective Potential Thế tương tác hiệu dụng σ(1) First-order cumulant Cumulant bậc σ(2) Second-order cumulant Cumulant bậc σ(3) Third-order cumulant Cumulant bậc  Harmonic Second cumulant Cumulant bậc điều hòa Anharmonic Second cumulant Cumulant bậc phi điều hòa αT Coefficient of Thermal Expansion Hệ số giãn nở nhiệt α, D Parameters of the Morse Potential Các tham số Morse µ(E) D eff eff  H A ix DANH MỤC CÁC BẢNG BIỂU Bảng Các tham số Morse đồng (Cu) từ nguồn tài liệu[56] 38 Bảng 2 Các tham số Morse đồng (Cu) kẽm (Zn) tính tốn lý thuyết.41 Bảng 4: Các tham số nhiệt động giới hạn nhiệt độ 66 -***** Bảng Giá trị cumulant hệ số giãn nở nhiệt Zn lý thuyết (LT) thực nghiệm (TN) nhiệt độ Ký hiệu: MHĐH- Mơ hình điều hòa 77 Bảng Giá trị cumulant tham số phi điều hòa Cu lý thuyết (LT) thực nghiệm (TN) nhiệt độ 81 x DANH MỤC CÁC HÌNH VẼ-ĐỒ THỊ Hình 1.1: Giản đồ trình hấp thụ tia X điện tử lỗ trống trình hủy hấp thụ tia X tạo lỗ trống lớp lõi nguyên tử Hình 1.2: Phổ XAFS cận hấp thụ K nhiệt độ khác phoi Cu Hình 1.3: Sự hấp thụ tia X vật liệu Hình 1.4: Giản đồ mơ tả hấp thụ tia X thông qua hiệu ứng quang điện 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 hệ số Debye-Waller lớp thứ Cu phụ thuộc nhiệt độ từ mơ hình tính tốn khác 20 Hình 1.7: Sự phụ thuộc nhiệt độ hệ số Debye-Waller với phương pháp tính tốn mơ hình khác -***** Hình 2.1: Dao động tử điều hịa [47] Hình 2.2: Hàm tương tác đơn cặp Cu [47] Hình 2.4: Tinh thể cấu trúc lục giác xếp chặt hcp [47] 33 34 Hình 2.3: Tinh thể cấu trúc lập phương tâm mặt fcc Hình 2.5: Tinh thể cấu trúc kim cương 21 [47] 41 [47] 44 45 Hình 6: Sự phụ thuộc nhiệt độ cumulant bậc sử dụng Stillinger-Weber theo phương pháp thống kê mô men Si 64 Hình 7: Sự phụ thuộc nhiệt độ cumulant bậc sử dụng Stillinger-Weber theo phương pháp thống kê mô men Ge 64 -***** Hình 3.1: Mơ hình hệ synchrotron đại [75] Hình 3.2: Cấu hình đầu đo phổ hấp thụ tia X đại [75] 68 69 Hình 3.3: Các hệ synchrotron giới 70 = ( n + 4) n n + n + = ( n + 4) n + n n + 2〉 = 110 n aaˆˆ + aˆ n + = = n aˆ ( n + 3) n + = ( n + 3) n aˆ n + = ( n + 3) n n aaˆˆ + aˆ + n + = n aaˆˆ + = n aˆ + aˆ n + n + = n aˆ + aaˆˆ + n + = n aˆ + aˆ + aˆ n + = n + n aˆ n + n + = n + n aˆ + aˆ n + = n aˆ + aˆ n + n + = n aˆ + aˆ + n + n aˆ + n + = n+4n+4 = n+4 n+5 n n + n + n aˆ n + n + n + n + n n + 4〉 = n + n n + n + = ( n + 2) n + n n + 2〉 = n + n aˆ + aˆ n + = ( n + 4) n + n n + 4〉 = n aˆ + ( n + 3) n + = ( n + 3) n aˆ + n + = ( n + 3) n n aˆ + aˆ + aˆ + ) n + = n+4 n + n aaˆˆ + n + = n+4 n+5 n n+5n+4 = n aˆ + aaˆˆ n + = = n+4n+4 = n + n + = ( n + 3) n + n n + 3〉 n + n + = ( n + 3) n + n n + 4〉 = n + n aˆ + aˆ + n + = n+6n+6 = n+4 n + n aˆ + n+5n+5 n + n + n n + 6〉 = Vậy: n y n + = (σ0 ) [(n+1)(n+2)(n+3)]2 Giá trị thực nghiệm Hệ số Debye-Waller nhiệt độ cao: σTN2 (T) = σTN2(H )(T)[1± ε1 ± ε2 ] Trong đó:  TN ( H ) (T) : giá trị đo thực nghiệm FEFF ε1 : giá trị sai lệch thực nghiệm FEFF  : giá trị sai lệch FEFF phương pháp lý thuyết khác Giá trị chấp nhận ε1 ~ 5-10% tùy thuộc nhiệt độ vật liệu nghiên cứu Giá trị ε2 ~ 15-20% tùy thuộc nhiệt độ vật liệu nghiên cứu Ở đây, đánh giá qua phương pháp 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 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10.053513,8.1897593,6.4732313,4.9605236,3.6947165,2.7029434,1.990345,1.5265262,1.2364069 ,1.0259667,0.82795355,0.61830146,0.40662748,0.23474864,0.2019635,0.28827117,0.36584865,0 39610332,0.37415305,0.30649153,0.20553272,0.086749644,0.03391497,0.14102504,0.22288782 ,0.27132175,0.28279206,0.25842888,0.20377736,0.12907675,0.059949952,0.087982762,0.16344 345,0.22802838,0.27020465,0.28565441,0.27394526,0.23783866,0.1826636,0.11555353,0.04481 1284,0.02526998,0.080862886,0.12139554,0.14280506,0.14415619,0.12684521,0.094253402,0.0 51238936,0.003549092,0.043120496,0.083249766,0.11262312,0.12844331,0.12961885,0.116783 7,0.092127383,0.059078383,0.022075132,0.016840248,0.049307277,0.074585441,0.089861097,0 093973466,0.087112393,0.070697186,0.047144762,0.019547158,0.008803872,0.034482818,0.05 4812653,0.067730258,0.07214093,0.067974664,0.056159171,0.038556114,0.018453552,0.01286 643,0.031169215,0.0485823,0.061020586,0.067145629,0.066588265,0.059779125,0.047826201,0 032360342,0.015456791,0.004999881,0.017754547,0.029027413,0.036041896,0.038298186,0.03 5945806,0.029657816,0.02051504,0.009908239,0.002638005,0.011310057,0.018790646,0.02338 5802,0.024709586,0.022831339,0.018228444,0.011795335]; %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]; %thucnghiem500=[0.096422648,0.091653862,0.078215653,0.059099949,0.041733872,0.0 41286184,0.058747139,0.078858113,0.09338341,0.098559176,0.092685632,0.075743953,0.0498 77648,0.025480948,0.04184502,0.079385348,0.11561711,0.14384711,0.15946305,0.15908733,0 14114787,0.10802762,0.077384117,0.10305098,0.18419059,0.28732447,0.39872964,0.50953096, 0.6116213,0.69720326,0.7590232,0.79077344,0.78752478,0.74613349,0.66559748,0.54738247,0 115 3959377,0.22135646,0.089482933,0.23456683,0.44120604,0.64182245,0.82073168,0.96657099,1 0706981,1.1280222,1.1384678,1.1090895,1.0570501,1.0126209,1.0168089,1.1042785,1.281503, 1.5300796,1.8279403,2.1628095,2.5358343,2.9606819,3.4595511,4.0563974,4.7691536,5.603742 3,6.5515619,7.5901139,8.6854505,9.7953427,10.872635,11.868597,12.736196,13.433168,13.924 779,14.186095,14.203622,13.976203,13.515094,12.84322,11.993653,11.007441,9.9309212,8.812 7188,7.7006037,6.6383516,5.6627127,4.8005651,4.0664523,3.4610944,2.9719789,2.577038,2.25 09484,1.9716897,1.7248159,1.5047157,1.3138834,1.1613831,1.060301,1.0223719,1.0501528,1.1 334865,1.2544227,1.3941559,1.5362961,1.6673175,1.7763327,1.8550653,1.8981038,1.903325,1 8724011,1.8113319,1.7308989,1.6467066,1.5779865,1.5439288,1.5574033,1.6194182,1.7192248, 1.8400634,1.9657149,2.0845281,2.1908304,2.2845979,2.3699109,2.4524882,2.5368016,2.623676 3,2.7093547,2.7864731,2.8465962,2.8834574,2.8960365,2.8907479,2.881963,2.8898817,2.93504 98,3.0306042,3.1760299,3.3563773,3.5469895,3.7202503,3.851217,3.9211719,3.9194305,3.8439 566,3.7011552,3.5050337,3.275796,3.0378068,2.8167135,2.6355118,2.5099158,2.444723,2.4335 749,2.4626397,2.5156927,2.5776203,2.6355131,2.6783023,2.6961794,2.6805177,2.6244478,2.52 38974,2.378809,2.1943159,1.9817743,1.7595915,1.5533918,1.3935505,1.3060408,1.296962,1.34 57384,1.4177673,1.4813095,1.5147902,1.5068732,1.4544441,1.3605396,1.2325627,1.080733,0.9 167309,0.75254933,0.5995995,0.46806576,0.36622655,0.29882179,0.26397663,0.25255269]; %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 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Fourier chúng thông qua tham số cumulant bậc Điều đặc biệt phương. .. 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 hệ đo phổ XAFS