Soumyadipta Maiti^1*, 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: soumya.maiti@tcs.com

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), https://doi.org/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

Files

File name	Size	Description
Hf-Nb-Ta-Zr_EAM_potential.zip MD5md5:91fa5e8e84ee8fff1de25ec3cd37a4af	568.2 KiB	The EAM potential file is attached hereby as a zipped file.
README.txt MD5md5:4610db0a5aebfa21b8a75b73b5d215cc	1.1 KiB	The descriptions about the attached EAM potential file is given in the README.txt file.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

EAM potential high-entropy alloys refractory elements LAMMPS