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
收藏doi.org2025-03-23 收录
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http://doi.org/10.17632/nhhj9yckh9.1
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资源简介：
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"
原子位形文件，记录了经过原子无序化处理和熔融淬火后的松弛结构。示例输入文件包括 VASP 分子动力学各阶段、共轭梯度近似松弛以及 FEFF ELNES 模拟的结果。该数据与提交至《核材料杂志》的论文相关，论文题目为：《基于电子能谱和从头计算模拟，从化学无序和结构自由度探讨碳化硅在辐射诱导非晶化中的作用》
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