Accelerated Thermodynamic and Kinetic Modeling
Abstract
This project attacks two bottlenecks commonly encountered in materials modeling. First, one often needs to quickly gather information about the thermodynamic landscape of a certain novel multicomponent system of technological interest. In an effort towards a solution to this problem, many researchers have employed so-called high-throughput methods , which essentially consist of running a large number of standard ab initio calculations at absolute zero temperature, systematically trying the most common known ordered defect-free stoichiometric compounds. Unfortunately, most technologically relevant materials contain intentional point defects (e.g. dopants, solutes) and actually consist of solid solutions, stabilized at high temperature by entropy, whose compositional degrees of freedom allow for tuning of the desired properties. This project thus provides a more general solution to this problem that encompasses potentially defected and non-stoichiometric compounds or alloys at any temperature. This is accomplished by the integration of ab initio statistical mechanics methods with the widely used CALPHAD framework (CALculation of PHAse Diagrams). Two complementary approaches will be used. For truly rapid exploration of phase space, methods based on special quasirandom structures will be used, while for more detailed investigations, cluster expansion-based methods will be used. While these general approaches are known, there are considerable technical barriers that need to be overcome to be able to efficiently handle the complexity of real multicomponent engineering materials.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 03, 2017
- Source ID
- N000141712202
Entities
People
- Axel van de Walle
Organizations
- Brown University
- Office of Naval Research
- United States Navy