NIMTE OpenIR  > 2017专题
Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)
Wang, Lei; Luo, Hubin; Deng, Shenghua; Sun, Ying; Wang, Cong
2017
Source PublicationINORGANIC CHEMISTRY
Volume56Issue:24Pages:15101-15109
AbstractThe well-known idea of "structure determines properties" can be understood profoundly in the case of hexagonal zinc dicyanometalate. Using density functional theory (DFT) calculations, we show the uniaxial negative thermal expansion (NTE) and negative linear compressibility (NLC) properties of Zn[Au(CN)(2)](2). The temperature dependence of phonon frequencies within the quasi harmonic approximation (QHA) is investigated. The abnormal phonon hardening (frequency increase on heating) is detected in the ranges of 0-225, 320-345, and 410-430 cm(-1), which can be indicative of the unusual physical properties of Zn[Au(CN)(2)](2). Due to the significance of low-energy phonon frequencies in Zn[Au(CN)(2)](2), in this work, the corresponding vibrational mode of the lowest-frequency optical phonon at the zone center is analyzed. The specific topology of a springlike framework that will produce the effects of a compressed spring on heating and an extended spring under hydrostatic pressure is identified and leads to the coexistence of uniaxial-NTE and NLC behaviors in Zn[Au(CN)(2)](2). The. distinguishing phonon group velocity along the a axis and c axis facilitates different responses for both the axes under temperature and hydrostatic pressure field. Through an analysis and visualization of the spatial dependence of elastic tensors, it is found that a negative Poisson's ratio (NPR) is presented in all projection planes due to the specific topology.
KeywordPhase-transition 1st-principles
Subject AreaPolymer Science
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/17487
Collection2017专题
Recommended Citation
GB/T 7714
Wang, Lei,Luo, Hubin,Deng, Shenghua,et al. Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)[J]. INORGANIC CHEMISTRY,2017,56(24):15101-15109.
APA Wang, Lei,Luo, Hubin,Deng, Shenghua,Sun, Ying,&Wang, Cong.(2017).Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2).INORGANIC CHEMISTRY,56(24),15101-15109.
MLA Wang, Lei,et al."Uniaxial Negative Thermal Expansion, Negative Linear Compressibility, and Negative Poisson's Ratio Induced by Specific Topology in Zn[Au(CN)(2)](2)".INORGANIC CHEMISTRY 56.24(2017):15101-15109.
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