Atomistic investigations on the mechanical properties and fracture mechanisms of indium phosphide nanowires

Abstract

The mechanical properties of indium phosphide (InP) nanowires are an emerging issue due to the promising applications of these nanowires in nanoelectromechanical and microelectromechanical devices. In this study, molecular dynamics simulations of zincblende (ZB) and wurtzite (WZ) crystal structured InP nanowires (NWs) are presented under uniaxial tension at varying sizes and temperatures. It is observed that the tensile strengths of both types of NWs show inverse relationships with temperature, but are independent of the size of the nanowires. Moreover, applied load causes brittle fracture by nucleating cleavage on ZB and WZ NWs. When the tensile load is applied along the [001] direction, the direction of the cleavage planes of ZB NWs changes with temperature. It is found that the {111} planes are the cleavage planes at lower temperatures; on the other hand, the {110} cleavage planes are activated at elevated temperatures. In the case of WZ NWs, fracture of the material is observed to occur by cleaving along the (0001) plane irrespective of temperature when the tensile load is applied along the [0001] direction. Furthermore, the WZ NWs of InP show considerably higher strength than their ZB counterparts. Finally, the impact of strain rate on the failure behavior of InP NWs is also studied, and higher fracture strengths and strains at higher strain rates are found. With increasing strain rate, the number of cleavages also increases in the NWs. This paper also provides in-depth understanding of the failure behavior of InP NWs, which will aid the design of efficient InP NWs-based devices.

Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study

“…However, such a high strain rate-allows to perform simulations with a reasonable computational resource-have been commonly used in atomistic scale simulations to investigate the material failure phenomena. 30,36,64 Atomic stresses under deformation is described by the following equation 65…”

Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation

“…47 At rst, the energy of the system is minimized with the aid of the Conjugate Gradient (CG) minimization scheme. 48 Further NVE, NPT and NVT equilibration are performed for 50 ps, 60 ps and 20 ps, respectively. 48 Appropriate convergence of the potential energy and target thermodynamic variables are ensured in each of the relaxation steps.…”

“…48 Further NVE, NPT and NVT equilibration are performed for 50 ps, 60 ps and 20 ps, respectively. 48 Appropriate convergence of the potential energy and target thermodynamic variables are ensured in each of the relaxation steps. Finally, the uniaxial tensile load is applied along with armchair and zigzag direction.…”

“…Three different strain rate such as 10 8 s À1 ,10 9 s À1 and 10 10 s À1 have been used in this study with infrequent thermo-stating. 48 It is worth to mention that these high strain rates are routinely used in the typical atomistic simulations. 6,10,48 The atomic stress in our simulation is calculated using Virial stress theorem 48 (Readers are referred to the ESI † le of this article).…”

Fabrication of Highly Ordered Sn Nanowires in Anodic Aluminum Oxide Templates by Using AC Electrochemical Method

“…low volumetric strain) in comparison to thin films make them suitable for micro-electronic device applications, where cyclability and volume changes are great concerns which may lead to mechanical failure and decrease the efficiency of the devices (e.g. Lithium-ion batteries) [1][2][3][4][5][6][7][8][9][10][11]. Tin (Sn) based anodes are thoroughly studied in order to increase the Li-ion batteries' capacities .…”