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Title: Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications

Abstract

Advanced materials with applications in extreme conditions such as high temperature, high pressure, and corrosive environments play a critical role in the development of new technologies to significantly improve the performance of different types of power plants. Materials that are currently employed in fossil energy conversion systems are typically the Ni-based alloys and stainless steels that have already reached their ultimate performance limits. Incremental improvements are unlikely to meet the more stringent requirements aimed at increased efficiency and reduce risks while addressing environmental concerns and keeping costs low. Computational studies can lead the way in the search for novel materials or for significant improvements in existing materials that can meet such requirements. Detailed computational studies with sufficient predictive power can provide an atomistic level understanding of the key characteristics that lead to desirable properties. This project focuses on the comprehensive study of a new class of materials called MAX phases, or Mn+1AXn (M = a transition metal, A = Al or other group III, IV, and V elements, X = C or N). The MAX phases are layered transition metal carbides or nitrides with a rare combination of metallic and ceramic properties. Due to their unique structural arrangements and specialmore » types of bonding, these thermodynamically stable alloys possess some of the most outstanding properties. We used a genomic approach in screening a large number of potential MAX phases and established a database for 665 viable MAX compounds on the structure, mechanical and electronic properties and investigated the correlations between them. This database if then used as a tool for materials informatics for further exploration of this class of intermetallic compounds.« less

Authors:
 [1]
  1. Univ. of Missouri, Kansas City, MO (United States)
Publication Date:
Research Org.:
University Of Missouri, Kansas City, MO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1177774
DOE Contract Number:  
FE0005865
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ching, Wai-Yim. Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications. United States: N. p., 2014. Web. doi:10.2172/1177774.
Ching, Wai-Yim. Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications. United States. https://doi.org/10.2172/1177774
Ching, Wai-Yim. 2014. "Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications". United States. https://doi.org/10.2172/1177774. https://www.osti.gov/servlets/purl/1177774.
@article{osti_1177774,
title = {Large scale simulations of the mechanical properties of layered transition metal ternary compounds for fossil energy power system applications},
author = {Ching, Wai-Yim},
abstractNote = {Advanced materials with applications in extreme conditions such as high temperature, high pressure, and corrosive environments play a critical role in the development of new technologies to significantly improve the performance of different types of power plants. Materials that are currently employed in fossil energy conversion systems are typically the Ni-based alloys and stainless steels that have already reached their ultimate performance limits. Incremental improvements are unlikely to meet the more stringent requirements aimed at increased efficiency and reduce risks while addressing environmental concerns and keeping costs low. Computational studies can lead the way in the search for novel materials or for significant improvements in existing materials that can meet such requirements. Detailed computational studies with sufficient predictive power can provide an atomistic level understanding of the key characteristics that lead to desirable properties. This project focuses on the comprehensive study of a new class of materials called MAX phases, or Mn+1AXn (M = a transition metal, A = Al or other group III, IV, and V elements, X = C or N). The MAX phases are layered transition metal carbides or nitrides with a rare combination of metallic and ceramic properties. Due to their unique structural arrangements and special types of bonding, these thermodynamically stable alloys possess some of the most outstanding properties. We used a genomic approach in screening a large number of potential MAX phases and established a database for 665 viable MAX compounds on the structure, mechanical and electronic properties and investigated the correlations between them. This database if then used as a tool for materials informatics for further exploration of this class of intermetallic compounds.},
doi = {10.2172/1177774},
url = {https://www.osti.gov/biblio/1177774}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Dec 31 00:00:00 EST 2014},
month = {Wed Dec 31 00:00:00 EST 2014}
}