Metallurgical and Materials Transactions A

, Volume 45, Issue 1, pp 196–200

Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy

Symposium: High Entropy Alloys

DOI: 10.1007/s11661-013-2000-8

Cite this article as:
Widom, M., Huhn, W.P., Maiti, S. et al. Metall and Mat Trans A (2014) 45: 196. doi:10.1007/s11661-013-2000-8


The high entropy alloy containing refractory metals Mo-Nb-Ta-W has a body-centered cubic structure, which is not surprising given the complete mutual solubility in BCC solid solutions of all pairs of the constituent elements. However, first principles total energy calculations for the binaries reveal a set of distinct energy minimizing structures implying the likelihood of chemically ordered low-temperature phases. We apply a hybrid Monte Carlo and molecular dynamics method to evaluate the temperature-dependent chemical order. Monte Carlo species swaps allow for equilibration of the structure that cannot be achieved by conventional molecular dynamics. At 300 K (27 °C), a cesium-chloride ordering emerges between mixed (Nb,Ta) sites and mixed (Mo,W) sites. This order is lost at elevated temperatures.

Copyright information

© The Minerals, Metals & Materials Society and ASM International 2013

Authors and Affiliations

  • Michael Widom
    • 1
  • W. P. Huhn
    • 1
  • S. Maiti
    • 2
  • W. Steurer
    • 2
  1. 1.Department of PhysicsCarnegie Mellon UniversityPittsburghUSA
  2. 2.Laboratory of CrystallographyETH ZurichZurichSwitzerland

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