Surface and thermodynamic interatomic force fields for silicon clusters and bulk phases

Journal Article · Thu Mar 15 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.5735· OSTI ID:7122097

Chelikowsky, J R ^[1]; Phillips, J C ^[2]

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1. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN (USA) Minnesota Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota 55455 (USA)
2. AT T Bell Laboratories, Murray Hill, New Jersey 07974-2070 (USA)

We have developed new interatomic force fields which describe the phase stability of crystalline silicon and small clusters of silicon. We show that when three-body forces are adjusted to describe covalent{r arrow}metallic'' phase transitions instead of small-amplitude atomic vibrations, a simple and accurate force field is obtained. This force field can be easily modified to describe energies and structures of Si{sub {ital n}} vapor-phase clusters. A key aspect of the cluster problem is the transfer of bond strength from dangling bonds to back bonds. We expect our potential will have widespread applications to the formation and activation energies for diffusion of defects in crystalline Si and to the structural properties of amorphous and liquid silicon.

• DOE Contract Number: FG02-89ER45391
• OSTI ID: 7122097
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:9; ISSN 0163-1829; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
ACTIVATION ENERGY
AMORPHOUS STATE
ELEMENTS
ENERGY
PHASE STABILITY
PHASE TRANSFORMATIONS
SEMIMETALS
SILICON
SOLID CLUSTERS
STABILITY
STRUCTURAL CHEMICAL ANALYSIS