Large Scale Simulations of the Mechanical Properties of Layered Transition Metal Ternary Compounds


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
University of Missouri
Website:  University of Missouri System
Award Number:  FE0005865
Project Duration:  01/01/2011 – 12/31/2014
Total Award Value:  $1,127,346
DOE Share:  $901,877
Performer Share:  $225,469
Technology Area:  Coal Utilization Science
Key Technology:  High Performance Materials
Location:  Kansas City, Missouri

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.

Contact Information

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

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