Ab Initio Modeling of Thermomechanical Properties of Mo-Based Alloys for Fossil Energy Conversion Email Page
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Performer:  University of Missouri Location:  Kansas City, Missouri
Project Duration:  07/01/2010 – 12/31/2013 Award Number:  FE0004007
Technology Area:  University Training and Research Total Award Value:  $299,925
Key Technology:  High Performance Materials DOE Share:  $299,925
Performer Share:  $0

Mo<sub>5</sub>SiB<sub>2</sub> crystal in tetragonal cell
Mo5SiB2 crystal in tetragonal cell

Project Description

The main objective of this project is to carry out extensive computational modeling on Mo-based composite alloys that can be used in a high temperature high pressure environment for applications in fossil energy conversion technology. Specifically the objectives are: (1) To develop a new method for calculating thermomechanical properties at extreme conditions based on ab initio calculation of the phonon spectra; (2) to explore materials for fossil energy applications in the Mo-Si-B system using a supercell approach; (3) to understand the fundamental mechanism for the enhanced thermomechanical properties of of the modeled structures in relation to their electronic structures; and (4) to establish effective collaborations with scientists at DOE laboratories and at other institutions to accelerate the materials development for fossil energy technology.

Project Benefits

A better understanding of the thermomechanical properties of these enhanced materials/alloys will lead to higher standard of fossil energy conversion, which will result in overall higher energy output. Improvement to high-temperature advanced-materials will promote the development of advanced power plant designs that can operate at higher temperatures and pressures, leading to improvements in efficiency and operational flexibility, resulting in lower operating costs.

Presentations, Papers, and Publications

Contact Information

Federal Project Manager Richard Dunst: richard.dunst@netl.doe.gov
Technology Manager Robert Romanosky: robert.romanosky@netl.doe.gov
Principal Investigator Wai-Yim Ching: chingw@umkc.edu