Structural and thermodynamic properties of C_x(BN)_1-xalloy

Abstract

In this work, structural and thermodynamic properties of C-BN solid solutions are investigated using the well tested Tersoff potential. The bulk modulus is lower than those of diamond and cubic BN and the value predicted from considering ideal mixing between C and BN. Various thermodynamics quantities including the thermal expansion coefficient, heat capacity, Debye temperature and Grüneisen coefficient are also predicted.

Development of modified embedded atom potentials for the Cu–Ag system

“…In recent years there has been a great deal of progress in developing accurate force fields (FF) for describing the structure and properties of organic [1] systems (including polymers [2], proteins [3] and DNA [3][4][5]) and nonmetallic systems [6] (including semiconductors and ceramics [7]). Indeed there are new general procedures for obtaining the parameters directly from quantum mechanical calculations [8].…”