Interaction potential for indium phosphide: a molecular dynamics and first-principles study of the elastic constants, generalized stacking fault and surface energies

• Published in: Journal of physics. Condensed matter Vol. 21; no. 9; pp. 095002 - 095002 (8)
• Main Authors: Branicio, Paulo Sergio, Rino, José Pedro, Gan, Chee Kwan, Tsuzuki, Hélio
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 04.03.2009; Institute of Physics
• Subjects: Condensed matter: structure, mechanical and thermal properties; Defects and impurities in crystals; microstructure; Elasticity, elastic constants; Exact sciences and technology; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Physics; Stacking faults and other planar or extended defects; Structure of solids and liquids; crystallography; Dipole dipole interaction; Many body theory; Elastic constants; Stacking faults; Size effect; Molecular dynamics method; Density functional method; Interaction potentials; Density; Indium phosphide; Covalent bonds
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/21/9/095002

Indium phosphide is investigated using molecular dynamics (MD) simulations and density-functional theory calculations. MD simulations use a proposed effective interaction potential for InP fitted to a selected experimental dataset of properties. The potential consists of two- and three-body terms that represent atomic-size effects, charge-charge, charge-dipole and dipole-dipole interactions as well as covalent bond bending and stretching. Predictions are made for the elastic constants as a function of density and temperature, the generalized stacking fault energy and the low-index surface energies.