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势函数
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lei0736(金币+4,VIP+0):谢谢 6-29 18:15
lixiaona158(金币+9,VIP+0):真全面 谢谢 6-29 23:10
Inorganic
2Body:
BornMayerHuggins_Type:
CeGdO → BMH
[1] H.Inaba, R.Sagawa, H.Hayashi and K.Kawamura, Solid State Ionics, 122, 95, (1999)
CMAS94 → CMAS94
[1] M.Matsui, Phys Chem Minerals, 23, 345, (1996)
KCl → KCl
[1] F.G.Fumi and M.P.Tosi, J.Phys Chem Solids, 25, 31-43, (1964)
[2] M.P.Tosi and F.G.Fumi, J.Phys Chem Solids, 25, 45-52, (1964)
UO2 → UO2
[1]"Structural and dynamic properties of UO2 at high temperatures" J R Walker, C R A Catlow, J. Phys. C: Solid State Phys., 14(1981) L979-L983,
ZnO → Bmh
[1] W.Wunderlich, Phys. Stat. Sol. , 170, 99, (1998)
Erkoc_Type:
Erkoc1 → erkoc1
[1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p45
[2] Phys. Rev. A 59, 3690 (1999)
Johnson_Type:
Johnson → Johnson
[1] R.A.Johnson, Phys.Rev ., 134, A1329, (1964)
[2] R.A.Johnson, Phys.Rev ., 145(2), 423, (1966)
[3] R.A.Johnson,G.J.Dienes and A.G.Danask,Acta Met., 134, A1215, (1964)
[4] B.Rodmacq, F.Lancon, A.Chamberod, M.Maret, Mater.Sci.Eng., 97, 157, (1988)
Kawamura_Type:
CIM → CIM
[1] Hirao, Kawamura, Pasokon ni yoru sairyou sekkei, Shokabo (1994)
LaLiTiO → PIMa、PIMb
[1] T.Katsumata, Y.Inaguma, M.Itoh and K.Kawamura, J.of the Ceramic Society of Japan, 107, 615, (1999)
PIM → PIMa, PIMb
[1] Hirao, Kawamura, Pasokon ni yoru sairyou sekkei, Shokabo (1994)
LennardJones_Type:
Argon → LJ
[1] N.Bernardes, Phys. Rev.,112, 1534, (1958)
Erkoc1 → erkoc1
[1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p45
[2] Phys. Rev. A 59, 3690 (1999)
HaliciogluPound → lj
[1] Annual Reviews of Computational Physics (World Scientific Pub Co Inc) p10
RareGas → Lj
[1] Computer Simulation of Liquids, M.P.Allen, D.J.Tildesley (Oxford Science Publications)
ModifiedBMH_Type:
ZnOSiNa → ModBMH
[1] A.B.Rosenthal and S.H.Garofalini, J.Am.Ceram.Soc. , B70 [11], 821, (1987)
Morse_Type:
FlahiveGraham → morse
[1] Annual Reviews of Computational Physics(World Scientific Pub Co Inc) p11
GoddardSiO2 → Morse
[1] E.Demiralp, T.Cagin and W.A.Goddard III, Phys. Rev. Lett. 82(8), 1708(1999)
Morse → Morse
[1] F.Milstein, J.Appl.Phys , 44(9), 3825, (1973)
TRCP → morse
[1] A.Takada, P.Richet, C.R.A.Catlow and G.D.Price, J.Non-Cryst.Solids 345&346, p224-229 (2004)
3BODY
Justo_Type:
Justo → justo
[1] J.F.Justo, M.Z.Bazant, E.Kaxiras, V.V.Bulatov and S.Yip, Phys Rev., B 58, 2539, (1998)
[2] M.Z.Bazant, E.Kaxiras and J.F.Justo, Phys. Rev., B 56, 8542, (1997)
Marks_Type:
Marks → marks
[1] N.A.Marks, Phys Rev., B 63, 035401, (2000)
StillingerWeber_Type:
SW → sw2,sw3
[1] F.H.Stillimger and T.A.Weber, Phys Rev., B 31, 5262, (1985)
[2] Z.Jian, Phys. Rev., B 41, 12915, (1990)
Tersoff_Type:
InGaAsSi → Tersoff
[1] C.C.Matthai and G.A.Moran, Appl. Surface. Sci., 123, 653, (1998)
[2] M.Sayed et al, Nucl. Inst. and Meth. in Phys. Res., B102, 218, (1995)
SiN → Tersoff
[1] P.M.Kroll, PhD thesis, Technishe Hochschule Darmstadt (1996)
Tersoff → Tersoff
[1] J.Tersoff, Phys. Rev. Lett., 56, 632, (1986)
[2] T.Ohira, O.Ukai, M.Noda, Y.Takeuchi, M.Murata and H.Yoshida, MRS Symp. Proc., 408, 445-450, (1996)
[3] J.Tersoff, Phys. Rev., B 39(8), 5566, (1989)
[4] Roger Smith, Nuclear Instruments and Methods in Physics Research, B67, 335, (1992)
Tersoff89 → KH → KH_AIN → tersoff89
[1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)
Tersoff89 → KH → KH_BN → tersoff89
[1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)
Tersoff89 → KH → KH_GaN → tersoff89
[1] J.W.Kang and H.J.Hwang, Comp. Mater. Sci. 31, 237 (2004)
Tersoff89 → PMC → PMC_AlAs → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_AlN → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_AlP → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_AlSb → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_GaAs → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_GaN → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_GaP → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_GaSb → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_InAs → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_InN → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_InP → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → PMC → PMC_InSb → tersoff89
[1] D.Powell, M.A.Migliorato and A.G.Cullis, Phys. Rev. B75, 115202, (2007)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff89 → SAC → SAC_CuBr → tersoff89
[1] W.Sekkal, H.Aourag and M.Certier, J.Phys.Chem Solids 59, 1293 (1998)
[2] J.Tersoff, Phys. Rev. B39, 5566 (1989)
Tersoff89 → SAC → SAC_CuCl → tersoff89
[1] W.Sekkal, H.Aourag and M.Certier, J.Phys.Chem Solids 59, 1293 (1998)
[2] J.Tersoff, Phys. Rev. B39, 5566 (1989)
Tersoff89 → SLZAC → Tersoff89
[1] W.Sekkal, A.Laref, A.Zaoui, H.Aourag and M.Certier, Solid State Commun, 112, 49 (1999)
Tersoff89 → Tersoff89 → tersoff89
[1] J.Tersoff, Phys. Rev., B 38(14), 9902, (1988)
[2] J.Tersoff, Phys. Rev. B39, 5566, (1989)
Tersoff_vq → Tersoff_vq,varq, varqctrl
[1] A.K.Rappe and A.Goddard III, J. Phys. Chem. 95, 3358 (1991)
[2] F.H.Streitz and J.W.Mintmire, Phys. Rev. B50, 11996 (1994)
[3] J. Tersoff, Phys. Rev. Lett. 56, 632 (1986)
[4] J. Tersoff, Phys. Rev. B 39(8), 5566 (1989)
[5] T. Kumagai, S. Izumi. S. Hara, S. Sakai, International Conference on Computational Methods (ICCM 2004), Singapore, 2004, Conference Digest pp. 75.
嵌入式势函数（EAM）：
Ackland Type:
Ackland → Ackland2、AcklandM
FinnisSinclair_Type:
FS → FS、FSM
GeneralizedEAM_Type:
GEAM → geam2、geamm
GEAM04 → geam2、geamm
GrujicicZhou_Type:
GZ_Cr → gz2、gzm
GZ_Fe → gz2、gzm
GZ_FeCr → gz2、gzm
GZ_FeNi → gz2、gzm
GZ_FeNiCr → gz2、gzm
GZ_Ni → gz2、gzm
GZ_NiCr → gz2、gzm
LongRangeFinnisSinclair_Type:
LRFS → LRFS2、LRFSM
ModifiedEAM_Type:
MEAM_1 → MEAM2、MEAMM
MEAM_1_1 → MEAM2、MEAMM
Oh_johnson_Type:
OJTiNi → TiNi2body、TiNimanybody
RosatoGuillopelegrand_Type:
RGL → RGL2、RGLM
RGLNiZr → RGL2、RGLM
TightBinding_Type:
TB → TB2、TBM
VoterChen_Type:
VoterChen → vc2、vcm
VoterChen_SF → vc2、vcm
Yang_johnson_Type:
YJ → yj2、yjm
Organic
MM2:
MM2_sample → bondAngle, bondStretch, MM2vdw, stretchBend, torsion
AMBER:
Cornell95_parm94 → angle, bond, improper, lj, torsion
GAFF → angle, bond, impropertorsion, lj, torsion
Param96 → angle, bond, impropertorsion, lj, torsion
Param98 → angle, bond, impropertorsion, lj, torsion
Param99 → angle, bond, impropertorsion, lj, torsion
CC:
CC → CC_A
CC → CC_R
Dreiding:
Dreiding → angle, bond, Lennard-Jones, out-of-plane, torsion
Exp6Dreiding → angle, bond, Born-Mayer-Huggins, out-of-plane, torsion
LJDreiding → angle, bond, Lennard-Jones, torsion
Old → Dreiding → angle, bond, Lennard-Jones, out-of-plane, torsion
KKY:
KKY → KKY2a, KKY2b, KKY3
KleinMcDonald:
KleinMcDonaldHFJ → kmhfj
ME3Organic:
ME3Organic → angle, bond, LjonlyUFF, out-of-plane, torsion
Old → ME3Organic → angle, bond, LjonlyUFF, out-of-plane, torsion
MOMEC:
MOMEC → angle, BMH, bond, out-of-plane, torsion
OPLS:
OPLS → Lj
Organic:
Old → ORGANIC → angle, bond, Lj, out-of-plane, torsion
ORGANIC → angle, bond, Lj, out-of-plane, torsion
SPC:
SPCE → Lj
TIP:
TIP3P → Lj_TIP3Pwater
TIP4P → Lj_TIP4Pwater
TIP5P → Lj_TIP5Pwater
NAVI:
Metal(GEAM) → geam2, geamm
Molecule(ME3Organic) → angle, bond, LjonlyUFF, out-of-plane, torsion
Oxide(CIM) → CIM
Others
CFF:
CFF_1_1 → CFF
UFF:
UFF → LJonlyUFF |
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楼上很详细，受教了，谢谢。