6533b825fe1ef96bd128266d
RESEARCH PRODUCT
On the role of atomic thermal vibrations in binary-alloy thermodynamics
Z. GurskiiJ. Krawczyksubject
Materials scienceAlloyDegrees of freedom (physics and chemistry)Ab initioThermodynamicsBinary numberengineering.materialCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsVibrationCondensed Matter::Materials ScienceAb initio quantum chemistry methodsThermalPhysics::Atomic and Molecular ClustersengineeringPartition (number theory)Physics::Chemical PhysicsElectrical and Electronic Engineeringdescription
An ab initio approach is advanced for the thermodynamical properties investigations of disordered binary alloys. Configurational and vibrational degrees of freedom are considered on the microscopic level in the grand partition sum calculations. Summing over the vibrational and configurational states of an alloy is performed within the reference system approach and the collective variables method, respectively. An equation defining the alloy free energy is obtained. The role of the atomic thermal vibrations in the binary-alloy thermodynamics and their relationship with the configurational effects are discussed. Conditions when the configurational and vibrational effects can be treated separately is formulated.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-09-01 | Physica B: Condensed Matter |