Mechanical properties of thermoelectric Mg2Si using molecular dynamics simulations

Zhang, Ying1; Chu, Yuchuan1; Xing, Wei1,2; Zheng, Liang3; Cao, Yong1

2019

10.1080/15376494.2017.1410910

MECHANICS OF ADVANCED MATERIALS AND STRUCTURES   影响因子和分区

1537-6494

1537-6532

In this paper, the mechanical properties of thermoelectric Mg2Si are investigated using molecular dynamics (MD) method, with Mg2Si in the forms of bulk, nanofilm, and nanowire, respectively. The effects of the Mg vacancy on the mechanical properties of Mg2Si in these three forms are studied in details. First of all, the equilibrium state of Mg2Si is simulated after choosing the proper potential function, boundary conditions, and the speed algorithm. Nondimensionalization is also implemented during the simulations. This part of simulation aims to verify the correctness of the crystal model established via the use of the molecular dynamics analysis. Next, the models of Mg2Si in the forms of bulk, nanofilm, and nanowire are established with different Mg vacancy proportions, and then the mechanical properties of each model are studied via the uniaxial tensile test. Finally, the stress-strain curve and subsequently the ultimate tensile strength are obtained for each model. Simulation results indicate that the ultimate tensile strength of Mg2Si in each model is decreased with the increase of the Mg vacancy proportion. Moreover, through the comparison of the ultimate tensile strengths of Mg2Si bulk, nanofilm, and nanowire, it is found that low-dimensionalization significantly reduces the ultimate tensile strength of thermoelectric Mg2Si. Results obtained in this paper can provide valuable guidance to the future applications of thermoelectric devices.

Thermoelectric Mg2Si MD simulations low-dimensionalization mechanical properties ultimate tensile strength

SCI ; EI

英语

其他

China Postdoctoral Science Foundation[2016M591517]

Materials Science ; Mechanics

Materials Science, Multidisciplinary ; Mechanics ; Materials Science, Characterization & Testing ; Materials Science, Composites

WOS:000477085000005

TAYLOR & FRANCIS INC

20180504690293

Magnesium ; Mechanical properties ; Molecular dynamics ; Nanowires ; Tensile strength ; Tensile testing

Magnesium and Alloys:542.2 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Solid State Physics:933 ; Materials Science:951

MATERIALS SCIENCE

Web of Science

1.Harbin Inst Technol, Sch Mech Engn & Automat, Shenzhen Grad Sch, Shenzhen 518055, Peoples R China
2.Southern Univ Sci & Technol, Dept Mech & Energy Engn, Shenzhen, Peoples R China
3.Harbin Inst Technol, Sch Sci, Shenzhen Grad Sch, Shenzhen, Peoples R China

Zhang, Ying,Chu, Yuchuan,Xing, Wei,et al. Mechanical properties of thermoelectric Mg2Si using molecular dynamics simulations[J]. MECHANICS OF ADVANCED MATERIALS AND STRUCTURES,2019,26(8):710-715.

Zhang, Ying,Chu, Yuchuan,Xing, Wei,Zheng, Liang,&Cao, Yong.(2019).Mechanical properties of thermoelectric Mg2Si using molecular dynamics simulations.MECHANICS OF ADVANCED MATERIALS AND STRUCTURES,26(8),710-715.

Zhang, Ying,et al."Mechanical properties of thermoelectric Mg2Si using molecular dynamics simulations".MECHANICS OF ADVANCED MATERIALS AND STRUCTURES 26.8(2019):710-715.