High Temperature and Pressure Multicomponent Alloy Design
Abstract
The objectives of this proposal are: (1) to perform data analysis of current available experiment and simulation data to find the starting material candidates and theoretical understanding the multicomponent alloys; (2) to screen the candidate materials using the state-of-the-art density functional theory (DFT) based chemical composition and concentration optimization method, molecular dynamics and long time scale kinetic Monte Carlo mechanical, electronic structure, corrosion resistance, and thermal dynamics properties simulations; (3) to calculate equilibrium phase diagrams; (4) to synthesize the screened candidate alloys, characterize the alloys mechanical and electronic properties under high P & T, and to study in-situ dislocation dynamics through synchrotron XRD. An integrated computer simulation and experiment validation of the simulation results method will enable the project research to understand the materials dynamic and stable static properties, design, synthesize, and characterize the high performance multicomponent alloys under high temperature and high pressure. The implementation of this project will train next generation computational materials design scientists to fit the future job markets.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 14, 2019
- Source ID
- W911NF1910005
Entities
People
- Shizhong Yang
Organizations
- Army Contracting Command
- Office of the Secretary of Defense
- Southern University