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Applications of Coherent Potential Approximation to HEAs

  • Fuyang Tian
  • Yang Wang
  • Douglas L. Irving
  • Levente Vitos
Chapter

Abstract

This chapter details the coherent potential approximation (CPA) to describe the chemically and magnetically disordered phases for systems of arbitrary number of components. Two widely used CPA implementations, namely, the exact muffin-tin orbitals (EMTO) and the Korringa–Kohn–Rostoker (KKR) methods, are briefly reviewed. Applications to predict lattice stability, electronic and magnetic structure, elasticity properties, and stacking fault energies of single-phase HEAs are presented.

Keywords

Coherent potential application (CPA) Korringa–Kohn–Rostoker (KKR) Exact muffin-tin orbitals (EMTO) Density functional theory (DFT) Magnetism Electronic structure Elasticity Elastic consents Stacking fault energy Disordered solid solution High-entropy alloys (HEAs) 

Notes

Acknowledgment

Work were supported by the National Natural Science Foundation of China (NSFC) with the Grant No. 51401014, the National Basic Research Development Program of China with No. 2011CB606401, the Swedish Research Council, the European Research Council, and the Hungarian Scientific Research Fund (research project OTKA 84078 and 109570).

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  1. 1.Institute for Applied PhysicsUniversity of Science and Technology BeijingBeijingChina
  2. 2.Applied Materials Physics, Department of Materials Science and EngineeringRoyal Institute of TechnologyStockholmSweden
  3. 3.Pittsburgh Supercomputing CenterPittsburghUSA
  4. 4.Department of Materials Science and EngineeringNorth Carolina State UniversityRaleighUSA
  5. 5.Division of Materials Theory, Department of Physics and AstronomyUppsala UniversityUppsalaSweden
  6. 6.Wigner Research Centre for PhysicsInstitute for Solid State Physics and OpticsBudapestHungary

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