Theoretical investigations of the effects of ordered carbon vacancies in ZrC1-x on phase stability and thermo-mechanical properties

IMR OpenIR

	Theoretical investigations of the effects of ordered carbon vacancies in ZrC1-x on phase stability and thermo-mechanical properties
	Zhang, Yanhui; Liu, Bin; Wang, Jiemin; Wang, Jingyang; Wang, JY (reprint author), Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
	2016-06-01
发表期刊	ACTA MATERIALIA
ISSN	1359-6454
卷号	111 页码:232-241
摘要	The carbon deficiency and the ordering of carbon vacancies (V(C)s) in ZrC1-x are well known phenomena and significant for the performance management and service reliability. Using first-principles calculations to identify structural characteristics and stabilities, we report three kinds of vacancy-ordered phases, stable, metastable and "faulted" structures among vast ZrC1-x configurations. The intrinsic elasticity and hardness of ordered ZrCi, are shown in linear dependence on carbon composition. In contrast, the thermal conductivity of ZrC1-x is not only dependent on the composition, but also strongly modified by the vacancy configuration. These results ensure the prediction of mechanical properties and also provide a guideline to tailor the thermal conductivity of ZrC1-x through tuning the V-C characteristics. The variable-composition, diverse-configuration and tunable-property of ZrC1-x promise the engineering of its ordered phases, service performance and consequently the extension of its technological applications in the future. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[zhang, yanhui ; wang, jiemin ; wang, jingyang] chinese acad sci, inst met res, high performance ceram div, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [liu, bin] shanghai univ, sch mat sci & engn, 99 shangda, shanghai 20044, peoples r china
关键词	Zirconium Carbide Sub-stoichiometry Mechanical/thermal Properties First-principles Calculations
学科领域	Materials Science ; Metallurgy & Metallurgical Engineering
资助者	Natural Sciences Foundation of China [51032006, 51372252]
收录类别	sci
语种	英语
WOS记录号	WOS:000375812100025
引用统计	被引频次：33[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/75861
专题	中国科学院金属研究所
通讯作者	Wang, JY (reprint author), Chinese Acad Sci, Inst Met Res, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Zhang, Yanhui,Liu, Bin,Wang, Jiemin,et al. Theoretical investigations of the effects of ordered carbon vacancies in ZrC1-x on phase stability and thermo-mechanical properties[J]. ACTA MATERIALIA,2016,111:232-241.
APA	Zhang, Yanhui,Liu, Bin,Wang, Jiemin,Wang, Jingyang,&Wang, JY .(2016).Theoretical investigations of the effects of ordered carbon vacancies in ZrC1-x on phase stability and thermo-mechanical properties.ACTA MATERIALIA,111,232-241.
MLA	Zhang, Yanhui,et al."Theoretical investigations of the effects of ordered carbon vacancies in ZrC1-x on phase stability and thermo-mechanical properties".ACTA MATERIALIA 111(2016):232-241.