Theoretical study of elastic, mechanical and thermodynamic properties of MgRh intermetallic compound  

作　　者：S.Boucetta 

机构地区：[1]UniversitéSETIF 1,Laboratoire d'Elaboration de Nouveaux Matériaux et Caractérisations(ENMC),Département de Physique,19000 Sétif,Algeria

出　　处：《Journal of Magnesium and Alloys》2014年第1期59-63,共5页镁合金学报（英文）

基　　金：This work is supported by the(ENMC)Laboratory,Uni-versity Setif 1,Algeria.

摘　　要：In the last years,Magnesium alloys are known to be of great technological importance and high scientific interest.In this work,density functional theory plane-wave pseudo potential method,with local density approximation(LDA)and generalized gradient approximation(GGA)are used to perform first-principles quantum mechanics calculations in order to investigate the structural,elastic and mechanical properties of the intermetallic compound MgRh with a CsCl-type structure.Comparison of the calculated equilibrium lattice constant and experimental data shows good agreement.The elastic constants were determined from a linear fit of the calculated stress-strain function according to Hooke's law.From the elastic constants,the bulk modulus B,shear modulus G,Young's modulus E,Poisson's ratioσ,anisotropy factor A and the ratio B/G for MgRh compound are obtained.The sound velocities and Debye temperature are also predicted from elastic constants.Finally,the linear response method has been used to calculate the thermodynamic properties.The temperature dependence of the enthalpy H,free energy F,entropy S,and heat capacity at constant volume C_(v)of MgRh crystal in a quasi-harmonic approximation have been obtained from phonon density of states and discussed for the first report.This is the first quantitative theoretical prediction of these properties.

关 键 词：INTERMETALLICS Elastic properties Mechanical properties Thermodynamic properties Computer simulations 

分 类 号：TG1[金属学及工艺—金属学]