An improved lattice mechanical model for FCC transition metals

• Published in: Physica. B, Condensed matter Vol. 307; no. 1; pp. 138 - 149
• Main Authors: Pandya, C.V., Vyas, P.R., Pandya, T.C., Rani, N., Gohel, V.B.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01-12-2001; Elsevier
• Subjects: Applied sciences; Condensed matter: structure, mechanical and thermal properties; Dynamic properties; Elasticity, elastic constants; Exact sciences and technology; Lattice dynamics; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Metals. Metallurgy; Phonon states and bands, normal modes, and phonon dispersion; Phonons and vibrations in crystal lattices; Physics; Pseudopotential; Static properties; Thermodynamic properties; Transition metals; Transition metals; 63.20.Dj; Pseudopotential; Static properties; Dynamic properties; 65.50.+m; Thermodynamic properties; Elastic constants; FCC lattices; Pressure effects; Root mean square displacement; Theoretical study; Interatomic interaction; Debye temperature; Equations of state; Phonon dispersion; Lattice dynamics; Transition elements; Binding energy; Matrix elements; Debye-Waller factor
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/S0921-4526(01)00634-2

A lattice mechanical model for transition metals, recently proposed by Antonov et al. has been improved. This improved model has been tested against its ability to reproduce a large number of lattice mechanical properties like binding energy,
P–
V relations, elastic constants and their pressure derivatives, interatomic interactions, phonon dispersion curves, temperature variation of Debye temperature, Debye–Waller factor and temperature variation of mean square displacement with fairly good success.