Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo<sub>4</sub&g...

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Bibliographic Details
Main Authors: Yongxin Jian, Zhifu Huang, Yu Wang, Jiandong Xing
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Materials
Subjects:
MoAlB phase
elemental doping
mechanical properties
electronic structures
first-principles calculations
Online Access:https://www.mdpi.com/1996-1944/13/19/4221

Internet

https://www.mdpi.com/1996-1944/13/19/4221

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