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

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 realsamples 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 outputand / or thermodynamic output for predicting properties.

Description

[0001] Cross References and Priority to Related Applications [0002] This application claims priority from the complete Indian specification of Application No. 201821031567 entitled "System and Method for Predicting Structure and Properties of Atomic Elements and their Alloy Materials" filed in India on 23.08.2018. technical field [0003] The disclosure herein relates generally to multiscale modeling of atomic elements and alloy materials, and more specifically, to systems and methods for predicting the structure and properties of atomic elements and alloy materials thereof. Background technique [0004] Traditionally, the development of metal alloys is based on past experience and some experimental or theoretical equilibrium phase diagrams, etc. Synthesis, processing, and mechanical testing of small and large real-world samples is a challenging task that requires enormous effort in terms of time, money, resources, cumbersome testing and processing equipment, and man-hours...

AI Technical Summary

Problems solved by technology

Furthermore, most engineering metallic materials have non-equilibrium or metastable structures for which conventional phase diagram calculations alone do not help much in predicting their local structures and associated properties

Furthermore, long-term performance prediction remains a difficult problem for metals and alloys, as it depends heavily on experience and long-term experiments, increasing the time-to-market barrier

Images