materialscloud:2020.0001/v1

Generalized stacking fault energy curves for six body-centered cubic refractory metals

Shuozhi Xu1*, Yanqing Su2, Lauren Smith3, Irene Beyerlein4

1 California NanoSystems Institute, University of California, Santa Barbara, Santa Barbara, CA 93106-6105, USA

2 Department of Mechanical Engineering, University of California, Santa Barbara, Santa Barbara, CA 93106-5070, USA

3 Materials Department, University of California, Santa Barbara, Santa Barbara, CA 93106-5050, USA

4 Department of Mechanical Engineering and Materials Department, University of California, Santa Barbara, Santa Barbara, CA 93106, USA

* Corresponding authors emails: shuozhixu@ucsb.edu
DOI10.24435/materialscloud:2020.0001/v1 [version v1]

Publication date: Jan 06, 2020

How to cite this record

Shuozhi Xu, Yanqing Su, Lauren Smith, Irene Beyerlein, Generalized stacking fault energy curves for six body-centered cubic refractory metals, Materials Cloud Archive 2020.0001/v1 (2020), doi: 10.24435/materialscloud:2020.0001/v1.

Description

Density functional theory calculations were used to obtain the generalized stacking fault energy curves in six BCC metals: Cr, Mo, Nb, Ta, V, and W. Among them, antiferromagnetism was considered only in Cr. Results based on non-magnetic Cr are denoted as Cr-NM.

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Files

File name Size Description
bcc_gsfe.zip
MD5md5:74dbea6de8379d3aec5f2cfa25d56317
9.0 KiB For each metal, there are three files, corresponding to the GSFE curves on {110}, {112}, and {123} planes, respectively. In each file, there are 41 GSFE values along the <111> direction. The first column is the displacements along the <111> direction, in units of the lattice periodicity length. The second column is the GSFE values, in units of mJ/m^2.

License

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

Keywords

Density functional theory Generalized stacking fault energies Body-centered cubic refractory metals

Version history:

2020.0001/v1 (version v1) [This version] Jan 06, 2020 DOI10.24435/materialscloud:2020.0001/v1