Stability trends of MAX phases from first principles
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 22, 220102- p.Article in journal (Refereed) Published
We have developed a systematic method to investigate the phase stability of M(n+1)AX(n) phases, here applied for M=Sc, Ti, V, Cr, or Mn, A=Al, and X=C or N. Through a linear optimization procedure including all known competing phases, we identify the set of most competitive phases for n=1-3 in each system. Our calculations completely reproduce experimental occurrences of stable MAX phases. We also identify and suggest an explanation for the trend in stability as the transition metal is changed across the 3d series for both carbon- and nitrogen-based systems. Based on our results, the method can be used to predict stability of potentially existing undiscovered phases.
Place, publisher, year, edition, pages
American Physical Society , 2010. Vol. 81, no 22, 220102- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-58288DOI: 10.1103/PhysRevB.81.220102ISI: 000279147000001OAI: oai:DiVA.org:liu-58288DiVA: diva2:337908
Martin Dahlqvist, Björn Alling and Johanna Rosén, Stability trends of MAX phases from first principles, 2010, Physical Review B. Condensed Matter and Materials Physics, (81), 22, 220102.
Copyright: American Physical Society