Semiempirical methodology for simulating covalently bonded materials: Application to silicon

Journal Article · Thu Feb 29 23:00:00 EST 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471157· OSTI ID:278937

Chen, A; Corrales, L R ^[1]

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1. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352 (United States)

A recently introduced semiempirical methodology is used to model and simulate silicon via molecular dynamics. This approach is capable of grasping essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. Properties of the bulk diamond crystal, the melt and amorphous solid states are obtained using optimization techniques and molecular dynamics simulations. The pair distribution function of the amorphous state is in excellent agreement with experimental and other molecular dynamics simulation results. {copyright} {ital 1996 American Institute of Physics.}

• Research Organization: Pacific Northwest National Laboratory
• DOE Contract Number: AC06-76RL01830; FG06-89ER75522
• OSTI ID: 278937
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AMORPHOUS STATE
CRYSTALS
DIAMONDS
DISTRIBUTION FUNCTIONS
MOLECULAR DYNAMICS CALCULATIONS
OPTIMIZATION
SILICON
SIMULATION
SOLIDS