Systems and methods for predicting structure and properties of atomic elements and alloy materials

Abstract

Metallic alloy development has been traditionally based on experimental or theoretical equilibrium phase diagrams and the like. The synthesis, processing and mechanical testing of small and large real samples are a challenging task requiring huge amount of effort in terms of time, money, resource, tedious testing and processing equipment and man-hour for which conventional Calphad calculations etc. alone do not help much in their local structure and related property prediction. Embodiments of the present disclosure provide simulation systems and methods for structure evolution and property prediction Molecular Dynamics (MD) combined with accelerated Monte Carlo techniques, wherein information on atomic elements and composition specific to alloy material is obtained to generate a MD potential file that is further used to generate a 3D structure file by executing a structure equilibration technique. An optimized evolved 3D structure file is then generated that has atomic positions output and/or thermodynamic output for predicting properties.