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A雪域千陽新蟲 (初入文壇)
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[求助]
求助6H-SiC的tersoff/zbl勢函數(shù) 已有1人參與
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| 求助6H-SiC的tersoff/zbl勢函數(shù)，謝謝！ |
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Ice_TeaZ
鐵蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
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- 在線: 52.7小時
- 蟲號: 11133464
- 注冊: 2018-11-03
- 性別: GG
- 專業(yè): 金屬材料的力學行為
【答案】應(yīng)助回帖
|
# DATE: 2009-04-15 CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998) # Tersoff parameters for various elements and mixtures # multiple entries can be added to this file, LAMMPS reads the ones it needs # these entries are in LAMMPS "metal" units: # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units # other quantities are unitless # These parameters are from Devanathan JNM 1998, adapted to fit the form used in LAMMPS (tersoff PRB 37 1988 instead of 1989 form) # Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function # These parameters have been taken from Devanathan et al JNM 253, 1998 and a private communication on the ZBL potential, thanks goes to Ram Devanathan for help # with the ZBL potential. # format of a single entry (one or more lines): # element 1, element 2, element 3, # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14 Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 14 14 .95 14 Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.85 .15 0.0 0.0 14 6 .95 14 C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14 C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 6 6 .95 14 C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 1.95 .15 0.0 0.0 6 14 .95 14 Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14 C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14 |
2樓2020-07-30 09:03:28
Ice_TeaZ
鐵蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 75
- 散金: 17
- 帖子: 9
- 在線: 52.7小時
- 蟲號: 11133464
- 注冊: 2018-11-03
- 性別: GG
- 專業(yè): 金屬材料的力學行為
【答案】應(yīng)助回帖
|
# DATE: 2009-04-15 CONTRIBUTOR: David Farrell, d-farrell2@northwestern.edu CITATION: Devanathan et al, J Nucl Mater, 253, 47 (1998) # Tersoff parameters for various elements and mixtures # multiple entries can be added to this file, LAMMPS reads the ones it needs # these entries are in LAMMPS "metal" units: # A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D, ZBLcut = Angstroms; Z_i, Z_j = electron charge units # other quantities are unitless # These parameters are from Devanathan JNM 1998, adapted to fit the form used in LAMMPS (tersoff PRB 37 1988 instead of 1989 form) # Z_i, Z_j are the charges of the i,j th nuclei from the coulomb potential # ZBLcut is the ZBL cutoff parameter (should be less than 1.0 angstrom), ZBLexpscale is the scaling parameter in the exponential of the smoothing function # These parameters have been taken from Devanathan et al JNM 253, 1998 and a private communication on the ZBL potential, thanks goes to Ram Devanathan for help # with the ZBL potential. # format of a single entry (one or more lines): # element 1, element 2, element 3, # m, gamma, lambda3, c, d, h, n, beta, lambda2, X_ij*B, R, D, lambda1, A, Z_i, Z_j, ZBLcut, ZBLexpscale Si Si Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 1.7322 4.7118e2 2.85 .15 2.4799 1.8308e3 14 14 .95 14 Si Si C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 14 14 .95 14 Si C Si 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 0.0 0.0 0.0 0.0 2.85 .15 0.0 0.0 14 6 .95 14 C Si Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 6 14 .95 14 C C Si 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 2.36 .15 0.0 0.0 6 6 .95 14 C Si C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 0.0 0.0 0.0 0.0 1.95 .15 0.0 0.0 6 14 .95 14 Si C C 1.0 1.0 0.0 1.0039e5 1.6217e1 -5.9825e-1 7.8734e-1 1.1e-6 2.0193 4.3215e2 2.36 .15 2.9726 1.6817e3 14 6 .95 14 C C C 1.0 1.0 0.0 1.9981e4 7.034e0 -3.3953e-1 9.9054e-1 4.1612e-6 2.3064 3.8963e2 1.95 .15 3.4653 1.5448e3 6 6 .95 14 |
3樓2020-07-30 09:04:00
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