Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1-x

IMR OpenIR

	Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1-x
	Zhang, Yanhui; Liu, Bin; Wang, Jingyang; binliu@shu.edu.cn; jywang@imr.ac.cn
	2015
发表期刊	SCIENTIFIC REPORTS
ISSN	2045-2322
卷号	5 页码:-
摘要	Sub-stoichiometric interstitial compounds, including binary transition metal carbides (MC1-x), maintain structural stability even if they accommodate abundant anion vacancies. This unique character endows them with variable-composition, diverse-configuration and controllable-performance through composition and structure design. Herein, the evolution of carbon vacancy (VC) configuration in substoichiometric ZrC1-x is investigated by combining the cluster expansion method and first-principles calculations. We report the interesting self-assembly of VCs and the fingerprint VC configuration (VC triplet constructed by 3rd nearest neighboring vacancies) in all the low energy structures of ZrC1-x. When VC concentration is higher than the critical value of 0.5 (x > 0.5), the 2nd nearest neighboring VC configurations with strongly repulsive interaction inevitably appear, and meanwhile, the system energy (or formation enthalpy) of ZrC1-x increases sharply which suggests the material may lose phase stability. The present results clarify why ZrC1-x bears a huge amount of VCs, tends towards VC ordering, and retains stability up to a stoichiometry of x = 0.5.
部门归属	[zhang, yanhui ; wang, jingyang] chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china ; [liu, bin] shanghai univ, sch mat sci & engn, shanghai 200444, peoples r china
资助者	Natural Sciences Foundation of China [51032006, 51372252]
收录类别	sci
语种	英语
WOS记录号	WOS:000366393600001
引用统计	被引频次：51[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/321006/75110
专题	中国科学院金属研究所
通讯作者	binliu@shu.edu.cn; jywang@imr.ac.cn
推荐引用方式 GB/T 7714	Zhang, Yanhui,Liu, Bin,Wang, Jingyang,et al. Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1-x[J]. SCIENTIFIC REPORTS,2015,5:-.
APA	Zhang, Yanhui,Liu, Bin,Wang, Jingyang,binliu@shu.edu.cn,&jywang@imr.ac.cn.(2015).Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1-x.SCIENTIFIC REPORTS,5,-.
MLA	Zhang, Yanhui,et al."Self-assembly of Carbon Vacancies in Sub-stoichiometric ZrC1-x".SCIENTIFIC REPORTS 5(2015):-.