Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag-3[Co(CN)(6)]

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2017专题

	Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag-3[Co(CN)(6)]
	Luo, Hubin; Sun, Ying; Wang, Lei; Wang, Cong
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017
卷号	121 期号:1 页码:333-341
ISSN号	1932-7447
英文摘要	Density functional theory (DFT) calculations are used to investigate the correlation between the uniaxiai negative thermal expansion (NTE) and negative linear compressibility (NLC) behaviors in Ag-3[Co(CN)(6)]. First, we reproduce the uniaxial-NTE and NLC behaviors under temperature- and pressure-field. And then the temperature dependence of elasticity is studied. The abnormal nature of elastic constants C-33 and C-11+C-12 as the function of temperature is predicted. The hardening of phonon modes (below 568.7 cm(-1)) with increasing temperature can be as an indicative for abnormal physical properties of Ag-3[Co(CN)(6)]. Through analyzing the vibration mode with the strongest phonon hardening) the deformation of wine-rack motif in anisotropic framework can be identified as the mechanism that leads to the coexistence of uniaxial-NTE and NLC in Ag-3[Co(CN)(6)]. The response of phonon group velocity along c-axis is intense and quicker than that of alpha-axis on heating and on compression, facilitating c-axis itself to be the carrier of abnormal uniaxial-NTE and NLC properties.
公开日期	2017-12-25
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/14036]
专题	2017专题
推荐引用方式 GB/T 7714	Luo, Hubin,Sun, Ying,Wang, Lei,et al. Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag-3[Co(CN)(6)][J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017,121(1):333-341.
APA	Luo, Hubin,Sun, Ying,Wang, Lei,&Wang, Cong.(2017).Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag-3[Co(CN)(6)].JOURNAL OF PHYSICAL CHEMISTRY C,121(1),333-341.
MLA	Luo, Hubin,et al."Correlation between Uniaxial Negative Thermal Expansion and Negative Linear Compressibility in Ag-3[Co(CN)(6)]".JOURNAL OF PHYSICAL CHEMISTRY C 121.1(2017):333-341.