分子動力学冬季講習 ポテンシャル 3 共有結合性材料
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Transcript of 分子動力学冬季講習 ポテンシャル 3 共有結合性材料
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3
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MDStillinger-WaberTersoffBrenner
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Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)
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sp2,sp3C, Sis, px, py, pz4sp3
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()Ab-initio (CP)Tight-BindingOrder-NC.Z.Wang, et al.Tersoff, Stillinger- Waber, Brenner, Pettifor, .Car-Parinello
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SiCStillinger-WaberTersoff
Brenner(C-H)Marty(Si-H)(Si-H)
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b
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Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)
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SWrr r cosh1/3=109.47h=cos()(1)(6)
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SW
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SWcosr r rV3r r cos,,
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SW
(16)(18)
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SW 5
Diamond struct.Exp.SWT3Lattice constants5.429[]5.4315.432Cohesive energy4.63[eV]4.634.63Elastic constants C11167.0[GPa]161.6142.5C1265.0[GPa]81.675.4C4481.0[GPa]60.369.0Vacancy energy(3-4) [eV]2.823.70Interstitial energy Td(5-6) [eV]5.253.45H(4-5) [eV]6.954.61Bond-centered(4-5) [eV]5.995.86Surface energy (100)1.57[/11 cell]1.4161.367Surface energy (111)1.39[/11 cell]1.1580.957
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SW 3
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SWSiH. BalamanePhys. Rev. B46(1992), 2250 [7]
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SWBrown, Maroudas 1994(Bulatov, Yip 1996)Epitaxy(Gilmer 1992)(Rubia, Gilmer 1995)SiO2(Jiang, Brown 1995)
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Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)
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Tersoff,g()
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120g()Bond-orderg()126
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TersoffBCCFCCT2T3)
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Tersoff
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Tersoff(27)(29)
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b1 b10 b 0!!2
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Tersoff 5
Diamond struct.Exp.SWT3Lattice constants5.429[]5.4315.432Cohesive energy4.63[eV]4.634.63Elastic constants C11167.0[GPa]161.6142.5C1265.0[GPa]81.675.4C4481.0[GPa]60.369.0Vacancy energy(3-4) [eV]2.823.70Interstitial energy Td(5-6) [eV]5.253.45H(4-5) [eV]6.954.61Bond-centered(4-5) [eV]5.995.86Surface energy (100)1.57[/11 cell]1.4161.367Surface energy (111)1.39[/11 cell]1.1580.957
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Tersoff 3
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TersoffT2SiH. BalamanePhys. Rev. B46(1992), 2250 [7]
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Tersoff(Kitabatake 1993)(Motooka 1993, 2000)(Mizushima, Yip 1994)Nordlund 1998Bond-defect(Marques 2001)Si-H Marty(1995), (1994), (2002)C-H Brenner(1990), (2002)
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Tersoff
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SPE)TersoffNPT, 1600K
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SiH4CVD300K SiH4AVI
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MBEMolecular Beam EpitaxyK
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10keV Ar impacted to the silicon substrate at 300K
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Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)
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BrennerTersoffTersoffV=1/2(Vab+Vba)C-C(CH3)2C=C(CH3)2Tersoff
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BrennerFCC, HCC, HCH5Tersoff
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Brenner6
Diamond struct.Exp.TersoffBrennerLattice constants3.566[]3.563.56Cohesive energy7.35[eV]7.377.32Elastic constants C111081[GPa]1090613(1078*)Elastic constants C12125[GPa]120405(131*)Elastic constants C44579[GPa]640631(680*)Vacancy energy(7.2)[eV] 4.327.4GraphiteExp.TersoffBrennerBond length1.42 []1.461.45Cohesive energy7.38[eV]7.407.38Elastic constants C111060[GPa]12101037Elastic constants C12180[GPa]-190155
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BrennerCVD(Brenner 1990)(Harrison 1992)C60(Brenner 1991)(Yamaguchi, Maruyama 1997)
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Brenner2002
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Brenner(Sinnott 1997)(Shenderova 2000)(Che 1999, Mao 1999, Srivastava 1999)
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C60
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CNT
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CNTNi
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CNT
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Stillinger-Waber(Si)Tersoff(Si, C)Brenner(C, H)
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Tight-BindingTightBindingTBTBO(N2)
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Tight-Bindingn(n)ii,
TightBindingHijSlater-Koster
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Tight-BindingHi,j
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Order-NTbBond Order PotentialDensity MatrixFermi OperatorGlobal Density of StateBOPAbell-Tersoff
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AbellEAMFSTersoff
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(1)LOCAL
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NHOP4-Hops 2-Hops
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1/2
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[email protected], Comp. Mater. Sci, 12(1998),278 ElsevierHPWGWG http://www.fml.t.u-tokyo.ac.jp/wg-cmd/