Data for: The role of chemical disorder and structural freedom in radiation-induced amorphization of silicon carbide deduced from electron spectroscopy and ab initio simulations

Published: 14-12-2018| Version 1 | DOI: 10.17632/nhhj9yckh9.1
Contributors:
Alexander Leide,
Ju Li,
Lin Shao,
Di Chen,
Ziqiang Wang,
Linn Hobbs

Description

Atomic position files of relaxed structures after atomic disordering, and melt-quenching. Example input files for stages of VASP molecular dynamics, Conjugate Gradient Approximation relaxation, and FEFF ELNES simulations. This data is associated with the article submission to Journal of Nuclear Materials: "The role of chemical disorder and structural freedom in radiation-induced amorphization of silicon carbide deduced from electron spectroscopy and ab initio simulations"

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