Hidden Thermodynamic Ground State of Calcium Diazenide

	Hidden Thermodynamic Ground State of Calcium Diazenide
	Wang, Hui ; Yao, Yansun ; Si, Yanling ; Wu,Zhijian ; Vaitheeswaran,G.
刊名	journal of physical chemistry c
	2014
卷号	118 期号:1 页码:650-656
关键词	AUGMENTED-WAVE METHOD HIGH-PRESSURE CRYSTAL-STRUCTURE STRUCTURE PREDICTION NEUTRON DIFFRACTION SUPERCONDUCTIVITY PERNITRIDE NITRIDE 1ST-PRINCIPLES DUMBBELLS
通讯作者	yao,ys
英文摘要	a new member to the family of alkaline earth diazenides, calcium diazenide (can2), was recently synthesized by a controlled decomposition of calcium azide at high-pressure/high-temperature conditions (schneider et al. inorg. chem. 2012, 51, 2366-2373). isotypic to tetragonal calcium carbide, the synthesized can2 phase adopts a ti6 structure in which ca2+ cations and [n-2](2-) anions are arranged in a distorted rocksalt structure. using an unbiased structure searching method, we investigate the energy landscape of can2 at the first principles level and suggest that the ti6 structure is a metastable form of can2. a new orthorhombic op12 structure, formed by a distorted bcc lattice of ca2+ cations interpenetrated by [n-2](2-) anions, is predicted to be the thermodynamic ground state of can2. the energy of the op12 structure is considerably lower than that of the synthesized phase, by similar to 80 mev/can2, while it is also lower than the energies of the candidate structures previously considered. the op12 structure remains as the thermodynamic ground state of can2 at high pressures up to 2.9 gpa, at where it undergoes a first-order phase transition to a higher density op12' structure. above 2.9 gpa, the synthesized ti6 phase becomes the thermodynamic ground state of can2. the formation of the op12 structure is predicted to be exothermic which suggests that this structure may be synthesized in future experiments with proper experimental conditions.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/56189]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Wang, Hui,Yao, Yansun,Si, Yanling,et al. Hidden Thermodynamic Ground State of Calcium Diazenide[J]. journal of physical chemistry c,2014,118(1):650-656.
APA	Wang, Hui,Yao, Yansun,Si, Yanling,Wu,Zhijian,&Vaitheeswaran,G..(2014).Hidden Thermodynamic Ground State of Calcium Diazenide.journal of physical chemistry c,118(1),650-656.
MLA	Wang, Hui,et al."Hidden Thermodynamic Ground State of Calcium Diazenide".journal of physical chemistry c 118.1(2014):650-656.