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

By Michael Widom, W. Huhn, S. Maiti, W. Steurer. Metallurgical and Materials Transactions. A, 2013

202 citations recorded by the source corpus.

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.

Subfields: General Materials Science, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/bb0cce09920313013bc37c936ae0fc1694bab963

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Citations in the corpus

Phase stability of non-equiatomic CoCrFeMnNi high entropy alloys (2015, methodology): “empirical rules [19–26], or ab initio based methods [27,28]), the CALPHAD method provides an optimal balance between efficiency and accuracy.”
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, methodology): “A similar finding was previously made by Körmann et al. [163] for bcc MoNbTaW, where the long-ranged interactions resulted into frustrated configurations thus stabilizing the solid solution.”
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys (2015, unknown): “Recently, a hybrid Monte Carlo (MC) and molecular dynamics method combined with density functional theory calculations (DFT) [12] was used to study refractory HEA [13].”
Thermodynamics of concentrated solid solution alloys (2017, methodology): “More details on the procedures are provided elsewhere [37,40,66].”
Structural-disorder and its effect on the mechanical properties in single-phase TaNbHfZr high-entropy alloys (2015, background): “Their long-term phase stability at elevated temperatures and the related mechanical performance have not been investigated in detail with a few exceptions (MoNbTaW HEA) [16, 17].”