First Principles Study Of Al-Ce, Nd, Zr Binary Systems And The Elastic Properties Of Metals

The physical properties is a fundamental data in material design. We can get these basicdata from experiment, or from theoretical calculations. In the computation and simulation forcomplex material systems, those properties of different elements are often needed. Therefore,the computation of pure elements is an effective way to obtain some physical properties. Inrecent years, there have been significant advances in first principles calculation, which basedon the density functional theory. It have some obvious advantages to semi-empirical method.Elastic properties is the foundation of mechanics properties and the design of structuralmaterials, it is also an important parameter of thermodynamic properties. In this paper, elasticconstants of the metals Were systematically studied by using density functional theory. Theresults give more valuable data for the material design, calculation of thermodynamicproperties and phase diagram.Because of their promise in engineering application and fundamental scientific interest,Al-based metallic glass has more often been the subject of research recently due to its highspecific strength. In this work, the formation enthalpies, elastic constants, bulk modulus, shearmodulus, Poisson's ratio, and Debye temperature of Al-Ce, Al-Nd, Al-Zr binary systems havebeen calculated from first principles. All of the results agree well with the availableexperimental data and other theoretical calculations.