Bulk metallic glass Al2Ca from a biomedical application viewpoint: A molecular dynamics study

Abstract

Abstract Molecular dynamics simulations were performed to investigate the glass transition temperature (Tg) and mechanical properties of Al–Ca-based bulk metallic glass (BMG), Al2Ca. The second-neighbour modified embedded atom method potential was used to simulate the system. We estimate the Tg between 600 to 660 K. To ensure the glassy state of the studied material, the total radial distribution function (RDF) has been calculated from 300 to 1500 K. Partial RDF for Al, Ca, and Al–Ca subsystems are also calculated. Elastic properties including bulk modulus, compressibility, Young’s modulus, shear modulus, tensile yield strength and Poisson ratio are calculated. From the obtained data of elastic constants, it is concluded that Al2Ca BMG can be the potential material to be used in the biomedical field.