Metallurgical and Materials Transactions A

, Volume 45, Issue 1, pp 196–200 | Cite as

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

  • Michael WidomEmail author
  • W. P. Huhn
  • S. Maiti
  • W. Steurer
Symposium: High Entropy Alloys


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.


Pair Correlation Function Configurational Entropy Disorder Transition High Entropy Alloy Pearson Type 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



This study was supported in part by Grant HDTRA1-11-1-0064. The authors thank Marek Mihalkovič and Michael Gao for useful discussions.


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Copyright information

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

Authors and Affiliations

  • Michael Widom
    • 1
    Email author
  • 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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