第二次 973 中期汇报 (2003 年 ): 材料计算设计与性能预测基础
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第二次 973 中期汇报 (2003 年 ): 材料计算设计与性能预测基础 原子相互作用势势库 （ G200006701) 及 新型稀土化合物结构设计 (G2000067106) 主要负责单位：北京科技大学清华大学 配合实验单位：中国科学院物理研究所 2003 年 11 月
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第二次 973 中期汇报 (2003 年 ): 材料计算设计与性能预测基础. 原子相互作用势势库 （ G200006701) 及 新型稀土化合物结构设计 (G2000067106) 主要负责单位：北京科技大学清华大学 配合实验单位：中国科学院物理研究所 2003 年 11 月. 第二次 973 中期汇报 (2003 年 ): 材料计算设计与性能预测基础 原子相互作用势势库 （ G200006701). 主要负责单位：北京科技大学清华大学 2003 年 11 月. - PowerPoint PPT Presentation
Transcript of 第二次 973 中期汇报 (2003 年 ): 材料计算设计与性能预测基础
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973(2003): G200006701) (G2000067106) 200311
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973(2003):
G200006701) 200311
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B1(rocksalt) B3(zincblende) T1 T2
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(Li-Li), (Li-Cl), (Na-Na), (Na-Cl), (K-K), (K-Cl), (Rb-Cl), (Cl-Cl), (Mg-Mg), (Mg-O), (Ca-Ca), (Ca-O), (O-O), (Ba-Ba), (Ba-O), (Cs-Cs), (Cs-O), (Sr-O), (Sr-Sr),
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Zhang S, Chen NX, Study on the high-pressure properties of KCl crystal by inversion pair potentials, Mat. Sci. Eng B-SOLID 99(1-3)(2003):588-592Zhang S, Chen NX, Molecular dynamics simulations for high-pressure induced B1-B2 transition in NaCl by Mobius pair potentials, Modelling Simul. Mater. Sci. Eng. 11 (2003) 331-338. Zhang S, Chen NX, Determination of the B1-B2 transition path in RbCl by mobius pair potential, Philos. Mag. 83 (2003) 1451-1461.Zhang S, Chen NX, Lattice inversion for interionic pair potentials J. Chem. Phys. 118 (2003) 3974-3892.Zhang S, Chen NX, Energies and stabilities of sodium chloride clusters based on inversion pair potentials, Physica B, 325 (2003) 172-183.Zhang S, Chen NX, Ab initio interionic potentials for NaCl by multiple lattice inversion, Phys. Rev. B 66 (2002) art. no. 064106.
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B3(zincblende) B10(PbO-type) B10(PbO-type)
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(C-C), (Si-Si), (Ge-Ge), (Sn-Sn);(B-B), (Al-Al),(Ga-Ga), (In-In),(N-N), (P-P), (As-As), (Sb-Sb),(B-N), (Al-N), (Ga-N), (In-N), (B-P), (Al-P), (Ga-P), (In-P),(B-As),(Al-As),(Ga-As), (In-As),(Ga-Sb), (In-Sb),(N-Ga-N), (N-Al-N), (As-Ga-As), (Ga-As-Ga),(N-In-N), (Al-N-Al), (In-N-In), (Ga-As-Ga),
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: (1) GaAs, InAs, GaP, InP, NBB1&B3(2) (B3&B10&B10) GaAs(3) GaAs, (4) AlN, GaNInNwurtzite, zinc-blendB3-B1GaNB3-B4
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Na ClSchematic representation of NaCl with B1 structure , the space group is Fm-3m
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Na ClSchematic representation of NaCl with B3 structure , the space group is F-43m
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Na ClSchematic representation of NaCl with T1 structure , the space group is P4/mmm
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Schematic representation of NaCl with T2 structure , the space group is P4/mmmNa Cl
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Ga AsSchematic representation of GaAs with B3 structure , the space group is F-43m
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Ga AsSchematic representation of GaAs with B3 structure , the space group is F-43m
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Ga AsSchematic representation of GaAs with B10 structure , the space group is P4/nmm
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Schematic representation of GaAs with B10 structure , the space group is P4/nmmGa As
