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

Authors: 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 author email: soumya.maiti@tcs.com

DOI10.24435/materialscloud:2019.0052/v1 (version v1, submitted on 14 September 2019)

How to cite this entry

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

Description

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

No Explore or Discover sections associated with this archive entry.

Files

File name Size Description
README.txt
MD5MD5: 4610db0a5aebfa21b8a75b73b5d215cc
1.1 KiB The descriptions about the attached EAM potential file is given in the README.txt file.
Hf-Nb-Ta-Zr_EAM_potential.zip
MD5MD5: 91fa5e8e84ee8fff1de25ec3cd37a4af
568.2 KiB The EAM potential file is attached hereby as a zipped file.

License

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

Keywords

EAM potential high-entropy alloys refractory elements LAMMPS

Version history

14 September 2019 [This version]