6533b823fe1ef96bd127e0aa
RESEARCH PRODUCT
An empirical model for free surface energy of strained solids at different temperature regimes.
Sébastien GarruchetJ.m. SalazarOlivier PolitanoTony MontesinAbdellatif Hasnaouisubject
Surface (mathematics)ChemistryGeneral Physics and AstronomyThermodynamicsmodelingSurfaces and InterfacesGeneral ChemistryMolecular dynamicsCondensed Matter PhysicsSurface energySurfaces Coatings and FilmsStrain energyCrystalMolecular dynamicsPACS: 68.35.Md; 31.15.Qgsurface energyFree surface[ CHIM.MATE ] Chemical Sciences/Material chemistryThermalStatistical physicsDeformation (engineering)description
Abstract We have developed an empirical formulation, based on the elastic theory, to calculate the variation of the surface free energy when a crystal is strained in the elastic regime. The model permits to obtain the variation of the surface energy at different strains and temperatures when are known the thermal dependence on the bulk and surface elastic constants. Molecular dynamics (MD) simulations were performed using the three low index surfaces of Al, to validate the accuracy of the model. The comparison between the empirical model and the MD simulations shows a good agreement for temperatures ranging between 0 and 900 K, and for deformation between −2% and 2%.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-05-01 |