EAM potential for Hf-Nb-Ta-Zr high-entropy alloy

Soumyadipta Maiti1*, Walter Steurer2

1 Tata Research Development and Design Centre, TCS Research, Pune, India

2 Laboratory of Crystallography, Department of Materials, ETH Zurich, Switzerland

* Corresponding authors emails:
DOI10.24435/materialscloud:2019.0052/v1 [version v1]

Publication date: Sep 14, 2019

How to cite this record

Soumyadipta Maiti, Walter Steurer, EAM potential for Hf-Nb-Ta-Zr high-entropy alloy, Materials Cloud Archive 2019.0052/v1 (2019), doi: 10.24435/materialscloud:2019.0052/v1.


This is a LAMMPS readable EAM type potential file for Hf-Nb-Ta-Zr based high-entropy alloys (HEAs). In this potential file the elements are sequenced as Hf, Nb, Ta and Zr, respectively. This potential was previously used to model the HEA for the local lattice distortions due to short-range order clustering found in the alloy after long-term annealing at high-temperature. The input to build this potential is based on the physical properties of pure elements such as the lattice parameter, cohesive energy, elastic constants etc and the details are discussed in the associated reference. Units used are in eV/atom for energy and Angstrom for distance.

Materials Cloud sections using this data

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File name Size Description
568.2 KiB The EAM potential file is attached hereby as a zipped file.
1.1 KiB The descriptions about the attached EAM potential file is given in the README.txt file.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Paper in which the method is described)
S. Maiti, W. Steurer, Acta Materialia 106, 87-97 (2016) doi:10.1016/j.actamat.2016.01.018


EAM potential high-entropy alloys refractory elements LAMMPS

Version history:

2019.0052/v1 (version v1) [This version] Sep 14, 2019 DOI10.24435/materialscloud:2019.0052/v1