Large Scale Simulations of the Mechanical Properties of Layered Transition Metal Ternary Compounds Email Page
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Performer:  University of Missouri Location:  Kansas City, Missouri
Project Duration:  01/01/2011 – 12/31/2014 Award Number:  FE0005865
Technology Area:  Coal Utilization Science Total Award Value:  $1,127,346
Key Technology:  High Performance Materials DOE Share:  $901,877
Performer Share:  $225,469

Ball and stick model of typical MAX phase (Ta<sub>2</sub>AlC)<br/>showing the layered structure in a 2x2x1 supercell
Ball and stick model of typical MAX phase (Ta2AlC)
showing the layered structure in a 2x2x1 supercell

Project Description

This project focuses on the computational development of a new class of materials called MAX phases, or Mn+1AXn (M = a transition metal, A = Al, X = C or N). The MAX phases are layered transition metal carbides or nitrides with the rare combination of metallic and ceramic properties. Due to their unique structural arrangements and directional bonding (both covalent and ionic) these thermodynamically stable alloys possess some of the most desirable properties such as damage-resistance, oxidation resistance, excellent thermal and electric conductivity, machinability, and fully reversible dislocation-based deformation. These properties can be explored in the search for new phases and composites that can meet performance goals set by DOE for applications in the next generation of fossil energy power systems.

Project Benefits

This project will conduct large scale simulations of the mechanical properties of layered transition metal ternary compounds. Computational methods and algorithms can advance the search for novel materials or lead to significant improvements to existing materials that can meet evolving requirements without incurring costly trial-and-error laboratory tests. Overall, 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, operational flexibility, and lower capital and operating costs.

Presentations, Papers, and Publications

Contact Information

Federal Project Manager Richard Dunst:
Technology Manager Robert Romanosky:
Principal Investigator Wai-Yim Ching: