Abstract
A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
Keywords
Heteronuclear moleculeInteratomic potentialMaterials scienceChemical physicsStatistical physicsThermodynamicsPhysical chemistryComputational chemistryPhysicsChemistryMolecular dynamicsQuantum mechanicsMolecule
Affiliated Institutions
Related Publications
Molecular-dynamics simulations of amorphous Si
A new procedure for generating networks of Si atoms with the properties of amorphous Si is presented. We have used ab initio molecular-dynamics simulations and a simple simulati...
A molecular dynamics study of the structure of liquid germanium
The structure of liquid Ge as a function of temperature and density was investigated using molecular dynamics and interatomic forces derived from the pseudopotential theory. The...
Applications of the generalized-gradient approximation to atoms, clusters, and solids
Calculations have been performed using the generalized-gradient approximation (GGA) for the exchange-correlation functional of Perdew, Burke, and Ernzerhof (PBE) within density-...
<i>Ab initio</i>calculation of phonon dispersions in semiconductors
The density-functional linear-response approach to lattice-dynamical calculations in semiconductors is presented in full detail. As an application, we calculate complete phonon ...
Use of gradient-corrected functionals in total-energy calculations for solids
We have used two gradient-corrected exchange-correlation functionals to compute the lattice constant, bulk modulus, and cohesive energy for the simple metal Al, the sp-bonded se...
Publication Info
- Year
- 1989
- Type
- article
- Volume
- 39
- Issue
- 8
- Pages
- 5566-5568
- Citations
- 3974
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
3974
OpenAlex
102
Influential
3845
CrossRef
Cite This
J. Tersoff
(1989).
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems.
Physical review. B, Condensed matter
, 39
(8)
, 5566-5568.
https://doi.org/10.1103/physrevb.39.5566
Identifiers
- DOI
- 10.1103/physrevb.39.5566
- PMID
- 9948964