6533b85bfe1ef96bd12ba8e0

RESEARCH PRODUCT

Empirical molecular dynamics study of structural, elastic and thermodynamic properties of zinc-blende-like SiGe compound

Mohammed Benali KanounH. AouragG. MeradSouraya Goumri-saidA.e. Merad

subject

Bulk modulusMaterials scienceSpecific heatMechanical EngineeringThermodynamicschemistry.chemical_elementZincCondensed Matter PhysicsThermal expansionPhysics::Geophysicssymbols.namesakeMolecular dynamicsLattice constantchemistryMechanics of MaterialsLattice (order)symbolsGeneral Materials ScienceDebye model

description

Abstract A three-body potential coupled with a molecular-dynamics method is used to calculate structural and thermodynamic properties of the hypothetical IV–IV compound SiGe in zinc-blende phase. A good agreement between the calculated and theoretical values of the lattice constant, the bulk modulus and its derivative, and the cohesive energy is obtained. We also compute the elastic constants, Debye temperature, lattice thermal expansion, and the specific heat. We investigate also, the structural properties of SiGe when rock-salt phase appears.

yearjournalcountryeditionlanguage
2004-08-01Materials Science and Engineering: B
https://doi.org/10.1016/j.mseb.2004.04.016