Phase stability of the nanolaminates V2Ga2C and (Mo1-xVx)(2)Ga2C from first-principles calculations
2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 18, 12682-12688 p.Article in journal (Refereed) PublishedText
We here use first-principles calculations to investigate the phase stability of the hypothetical laminated material V2Ga2C and the related alloy (Mo1-xVx)(2)Ga2C, the latter for a potential parent material for synthesis of (Mo1-xVx)(2)C, a new two-dimensional material in the family of so called MXenes. We predict that V2Ga2C is thermodynamically stable with respect to all identified competing phases in the ternary V-Ga-C phase diagram. We further calculate the stability of ordered and disordered configurations of Mo and V in (Mo1-xVx)(2)Ga2C and predict that ordered (Mo1-xVx)(2)Ga2C for x <= 0.25 is stable, with an order-disorder transition temperature of similar to 1000 K. Furthermore, (Mo1-xVx)(2)Ga2C for x = 0.5 and x >= 0.75 is suggested to be stable, but only for disordered Mo-V configurations, and only at elevated temperatures. We have also investigated the electronic and elastic properties of V2Ga2C; the calculated bulk, shear, and Youngs modulus are 141, 94, and 230 GPa, respectively.
Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2016. Vol. 18, no 18, 12682-12688 p.
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-128935DOI: 10.1039/c6cp00802jISI: 000375689200034PubMedID: 27094754OAI: oai:DiVA.org:liu-128935DiVA: diva2:934966
Funding Agencies|European Research Council under the European Community ; Swedish Research Council (VR) [621-2011-4417, 330-2014-6336]; Knut and Alice Wallenberg (KAW) Fellowship program; SSF synergy grant FUNCASE; Marie Sklodowska Curie Actions, Cofund [INCA 600398]2016-06-092016-06-072016-06-27