First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides

For the purpose of exploring new hard materials and doping methods, the structural, mechanical and electronic properties of WCoB and W2CoB2 ternary boride were investigated with 0, 8.33, 16.67, 25 and 33.33 at.% V doping content and W2</sub...

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Main Authors:	Tong Zhang, Haiqing Yin, Cong Zhang, Ruijie Zhang, Xue Jiang, Qingjun Zheng, Xuanhui Qu
Format:	Article
Language:	English
Published:	MDPI AG 2019-03-01
Series:	Materials
Subjects:	first-principles calculations V doping WCoB W<sub>2</sub>CoB<sub>2</sub> electronic structure
Online Access:	https://www.mdpi.com/1996-1944/12/6/967

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spelling	doaj-7e5f4d63ac674b4782dd5990e39c4e152020-11-24T22:10:57ZengMDPI AGMaterials1996-19442019-03-0112696710.3390/ma12060967ma12060967First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary BoridesTong Zhang0Haiqing Yin1Cong Zhang2Ruijie Zhang3Xue Jiang4Qingjun Zheng5Xuanhui Qu6Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaCollaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100083, ChinaKennametal Incorporated Company, 1600 Technology Way, Latrobe, PA 15650, USAInstitute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, ChinaFor the purpose of exploring new hard materials and doping methods, the structural, mechanical and electronic properties of WCoB and W<sub>2</sub>CoB<sub>2</sub> ternary boride were investigated with 0, 8.33, 16.67, 25 and 33.33 at.% V doping content and W<sub>2</sub>CoB<sub>2</sub> with 0, 5, 10, 15 and 20 at.% V doping content by first-principle calculations. The cohesive energy, impurity formation energy and formation energy indicate the structural stability of V doped WCoB and W<sub>2</sub>CoB<sub>2</sub>. The elastic constants and mechanical properties imply that V doping leads to the decrement of shear modulus and the increment of ductility. Two different kinds of hardness models verify that V doping contributes to the decrement of hardness, which is closely related to shear modulus. The electronic structure is analyzed by DOS (density of states), PDOS (partial density of states) and charge density difference, which indicate the formation of weaker B–V covalent bonds, W–V and W–W metallic bonds lead to the decrement of mechanical properties. Compared with previous studies of Cr, Mn doped WCoB and W<sub>2</sub>CoB<sub>2</sub>, V doping leads to worse mechanical properties and hardness, indicating V may not be a suitable choice of doping transition elements.https://www.mdpi.com/1996-1944/12/6/967first-principles calculationsV dopingWCoBW<sub>2</sub>CoB<sub>2</sub>electronic structure
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Tong Zhang Haiqing Yin Cong Zhang Ruijie Zhang Xue Jiang Qingjun Zheng Xuanhui Qu
spellingShingle	Tong Zhang Haiqing Yin Cong Zhang Ruijie Zhang Xue Jiang Qingjun Zheng Xuanhui Qu First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides Materials first-principles calculations V doping WCoB W<sub>2</sub>CoB<sub>2</sub> electronic structure
author_facet	Tong Zhang Haiqing Yin Cong Zhang Ruijie Zhang Xue Jiang Qingjun Zheng Xuanhui Qu
author_sort	Tong Zhang
title	First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides
title_short	First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides
title_full	First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides
title_fullStr	First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides
title_full_unstemmed	First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides
title_sort	first-principles study on the mechanical properties and electronic structure of v doped wcob and w<sub>2</sub>cob<sub>2</sub> ternary borides
publisher	MDPI AG
series	Materials
issn	1996-1944
publishDate	2019-03-01
description	For the purpose of exploring new hard materials and doping methods, the structural, mechanical and electronic properties of WCoB and W<sub>2</sub>CoB<sub>2</sub> ternary boride were investigated with 0, 8.33, 16.67, 25 and 33.33 at.% V doping content and W<sub>2</sub>CoB<sub>2</sub> with 0, 5, 10, 15 and 20 at.% V doping content by first-principle calculations. The cohesive energy, impurity formation energy and formation energy indicate the structural stability of V doped WCoB and W<sub>2</sub>CoB<sub>2</sub>. The elastic constants and mechanical properties imply that V doping leads to the decrement of shear modulus and the increment of ductility. Two different kinds of hardness models verify that V doping contributes to the decrement of hardness, which is closely related to shear modulus. The electronic structure is analyzed by DOS (density of states), PDOS (partial density of states) and charge density difference, which indicate the formation of weaker B–V covalent bonds, W–V and W–W metallic bonds lead to the decrement of mechanical properties. Compared with previous studies of Cr, Mn doped WCoB and W<sub>2</sub>CoB<sub>2</sub>, V doping leads to worse mechanical properties and hardness, indicating V may not be a suitable choice of doping transition elements.
topic	first-principles calculations V doping WCoB W<sub>2</sub>CoB<sub>2</sub> electronic structure
url	https://www.mdpi.com/1996-1944/12/6/967
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First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W<sub>2</sub>CoB<sub>2</sub> Ternary Borides

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