Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

2021

Full text Open access: Gold Metadata (CSL-JSON)
DOI 10.1039/d1ra06160g
Data confidence 70 medium
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Abstract

Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni–X (X = B, C, and N) systems and their structures were determined in the pressure range of 0–400 GPa.