Probing the low-symmetry structure determined anisotropic elastic properties of rhenium disulphide by first-principle calculations

Feng，Yanqing1; Sun，Hongyi2,3,4; Sun，Junhui5; Shen，Yang1; You，Yong1

2019-12-01

10.1016/j.mtcomm.2019.100684

Materials Today Communications   影响因子和分区

23524928

2352-4928

As a distinct member of layered structure transition metal dichalcogenides, the anisotropic response of rhenium disulphide (ReS) is important for the potential applications in flexible devices, while the atomic bonding structure determined mechanical properties underlying the distorted low symmetry remains to be well understood. The objective of the present work is to disentangle the atomic-scale structure determined anisotropic mechanical properties of ReS. The elastic constants of ReS are studied by first-principles calculations. Based on the calculated elastic constants, the mechanical properties, such as bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are obtained via Hill's approximations. While having a higher in-plane elastic modulus C and C values, the layered structure has a low-strength shearing elastic constants C and C, making ReS more flexible than most studied common transition metal dichalcogenides such as MoS. Projected phonon density of states (PDOS) along different directions, the electronic density charge distribution as well as the Mulliken charge population are calculated underlying the anisotropic atomic bonding mechanism of this low symmetry structure, which provides an interpretation of the anisotropic mechanical properties.

Elastic property First-principle calculations ReS2

EI ; SCI

英语

其他

[XK-2018-03] ; [2017YFB0702303] ; Colleges Innovation Project of Guangdong[] ; Chinese Academy of Sciences[QYZDY-SSW-JSC009] ; Natural Science Foundation of Guangdong Province[2018A030310001] ; National Natural Science Foundation of China[21373249]

Materials Science

Materials Science, Multidisciplinary

WOS:000504839500023

Elsevier Ltd

20194507625242

Anisotropy ; Atoms ; Calculations ; Density (specific gravity) ; Elastic constants ; Elastic moduli ; Elasticity ; Layered semiconductors ; Molybdenum compounds ; Structural properties ; Sulfur compounds ; Transition metals

Metallurgy and Metallography:531 ; Mathematics:921 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Atomic and Molecular Physics:931.3 ; Materials Science:951

2-s2.0-85074340890

Scopus

1.School of Applied Science and Civil EngineeringBeijing Institute of Technology,Zhuhai,519085,China
2.Institute for Quantum Science and Engineering and Department of PhysicsSouth University of Science and Technology of China,Shenzhen,518055,China
3.School of PhysicsSoutheast University,Nanjing,211189,China
4.Shenzhen Key Laboratory of Quantum Science and Engineering,Shenzhen,518055,China
5.School of Mechanical EngineeringState Key Laboratory of Traction PowerSouthwest Jiaotong University,Chengdu,610031,China

Feng，Yanqing,Sun，Hongyi,Sun，Junhui,et al. Probing the low-symmetry structure determined anisotropic elastic properties of rhenium disulphide by first-principle calculations[J]. Materials Today Communications,2019,21.

Feng，Yanqing,Sun，Hongyi,Sun，Junhui,Shen，Yang,&You，Yong.(2019).Probing the low-symmetry structure determined anisotropic elastic properties of rhenium disulphide by first-principle calculations.Materials Today Communications,21.

Feng，Yanqing,et al."Probing the low-symmetry structure determined anisotropic elastic properties of rhenium disulphide by first-principle calculations".Materials Today Communications 21(2019).