Development of a computational tool for materials design

Abstract

An integrated modeling tool coupling thermodynamic calculation and kinetic simulation of multicomponent alloys is developed under the framework of integrated computational materials engineering. On the basis of Pandat™ software for multicomponent phase diagram calculation, the new tool is designed in an integrated workspace and is targeted to understand the composition–processing–structure–property relationships of multicomponent systems. In particular, the phase diagram calculation module is used to understand the phase stability under the given conditions. The calculated phase equilibrium information, such as phase composition and chemical driving force, provides input for the kinetic simulation. In this paper, the design of the modeling tool will be presented and the calculation examples from the different modules will also be demonstrated.

Keywords

Phase diagram / Materials design / Ni alloy / Ti alloy / Diffusion simulation / Precipitation simulation