First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures

First-principles investigation of effects of defects on the physical properties of 3C-SiC under high temperatures and pressures

The effects of intrinsic and substitutional point defects MX (M = Li, Na, Mg, Al, K, Sc, Tb, Dy, Ho, Er; X = C, Si) and NMX (NM = H, B, N, P, S) on the formation energy, mechanical and thermodynamic properties of 3C-SiC at various temperatures and pressures have been studied based on density functio...

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Bibliographic Details
Main Authors: Touwen Fan, Wei Liu, Zixiong Ruan, Yuxin Cao, Tuo Ye, Jinzhong Liu, Feng Zhong, Xiaochao Tan, Houjiang Liang, Dongchu Chen, Pingying Tang, Yuanzhi Wu
Format: Article
Language:English
Published: Elsevier 2022-09-01
Series:Journal of Materials Research and Technology
Subjects:
First-principles calculations
Points defects
Mechanical properties
Quasi-harmonic approximation
Thermodynamic properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2238785422012509

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http://www.sciencedirect.com/science/article/pii/S2238785422012509

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