Disorder–order and order–order phase transformations in Ta5C4phases predicted using the evolutionary algorithm and symmetry analysis

Author:

Kostenko M. G.1234,Gusev A. I.1234ORCID,Lukoyanov A. V.52647ORCID

Affiliation:

1. Institute of Solid State Chemistry

2. Ural Branch of the Russian Academy of Sciences

3. Ekaterinburg 620990

4. Russia

5. Mikheev Institute of Metal Physics

6. Ekaterinburg

7. Ural Federal University named after the First President of Russia B. N. Yeltsin

Abstract

Based on the formation enthalpy and cohesion energy magnitudes and on the symmetry reduction, the triclinic Ta5C4superstructure is the most favorable among all Ta5C4phases predicted.

Funder

Russian Foundation for Basic Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference54 articles.

1. A. I. Gusev , A. A.Rempel and A. J.Magerl , Disorder and Order in Strongly Nonstoichiometric Compounds: Transition Metal Carbides, Nitrides and Oxides , Springer , Berlin–Heidelberg–New York , 2001 , p. 607

2. A. I. Gusev , Nonstoichiometry, Disorder, Short-Range and Long-Range Order in Solids Fizmatlit , Moscow , 2007 , (in Russian)

3. A. A. Rempel and A. I.Gusev , Nonstoichiometry in Solids Fizmatlit , Moscow , 2018 , (in Russian)

4. E. Rudy and D. P.Harmon , Ternary Phase Equilibria in Transition Metal-Boron-Carbon-Silicon Systems , Wright-Patterson Air Force Base , Ohio, USA , 1965 , AFML-TR-65-2. Part I, vol. 5, pp. 1–78

5. E. Rudy , Compendium of Phase Diagram Data. Ternary Phase Equilibria in Transition Metal-Boron-Carbon-Silicon Systems , Wright-Patterson Air Force Base , Ohio, USA , 1969 , AFML TR-65-2, Part V, p. 735

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