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lixiaona158木虫 (著名写手)
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【求助】ME中有几种嵌入势（最好给个列表），有几种积分类型
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ME中有几种嵌入势（最好给个列表），有几种积分类型? [ Last edited by lei0736 on 2009-11-13 at 15:35 ] |
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2楼2009-06-09 12:27:20
fantouwen
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3楼2009-06-23 20:09:40
lxmn 
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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
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
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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 |
4楼2009-06-29 13:31:09
thinkllh
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楼上很详细，受教了，谢谢。 5楼2009-11-09 17:55:15
