The Fe-N system: crystal structure prediction, phase stability, and mechanical properties

Nitriding introduces nitrides into the surface of steels, significantly enhancing the surface me-chanical properties. By combining the variable composition evolutionary algorithm and first-principles calculations based on density functional theory, 50 thermodynamically stable or metastable Fe-N comp...

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Veröffentlicht in:	arXiv.org 2024-11
Hauptverfasser:	Ergen Bao, Zhao, Jinbin, Gao, Qiang, Ijaz Shahid, Ma, Hui, Luo, Yixiu, Liu, Peitao, Sun, Yan, Xing-Qiu, Chen
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Bulk density Bulk modulus Chemical bonds Crystal structure Density functional theory Diamond pyramid hardness Elastic anisotropy Elastic properties Evolutionary algorithms First principles Iron Mechanical properties Modulus of elasticity Nitrogen Parameter identification Phase stability Poisson's ratio Shear modulus Surface stability
Online-Zugang:	Volltext
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