Molecular Dynamics Study of the Mechanical Behavior of Zn4Sb3 Nanofilms

Abstract

This paper reports molecular dynamics simulations performed to study the mechanical properties of Zn 4 Sb 3 nanofilms. In the simulations, interatomic interactions are represented by an enhanced atomic potential, and the crystal structure is based on the core structure of b-Zn 4 Sb 3 . For tensile loading along the [0 1 0] direction, the stability of the crystal structure of the Zn 4 Sb 3 nanofilms is analyzed by the radial distribution function method, and the stress-strain relation of the nanofilms is obtained at room temperature. Our present work indicates that the mechanical properties of Zn 4 Sb 3 nanofilms are quite different from those of bulk Zn 4 Sb 3 due to the impact of surface atoms of the nanostructure. From the atomic configuration, Zn 4 Sb 3 nanofilms exhibit typical brittleness. The size effect and the strain-rate effect on the extension of Zn 4 Sb 3 nanofilms are discussed in detail. Lastly, the mechanical properties of nanofilms based on different Zn 4 Sb 3 crystal structure models are examined.

The influence of Zn vacancy on thermal conductivity of β-Zn4Sb3: A molecular dynamics study

“…Previous studies show that the interatomic potential developed by us can perfectly exhibit structural and the thermo-mechanical behavior of b-Zn 4 Sb 3 [18]. The parameters of the interatomic potential are plotted in Ref.…”

Repairable Characteristic of Zn4Sb3 and Its Influence on Thermoelectric Performance

“…28,29 The atomic interaction was described by a three-body potential that was used to study the thermoelectric, structural, and mechanical properties of the Zn 4 Sb 3 crystals. 20,30,31 Energy minimization was performed using the conjugate gradient method to relax the initial structure, which was built to correspond to the measurements of crystal structure for the samples used in our experimental study. The velocity Verlet algorithm was used for time integration, with a step of 1.0 fs in an isothermal−isobaric (NPT) ensemble for 10 ns, to allow the system to reach thermal equilibrium.…”

“…The simulation box comprised 12 × 12 × 12 unit cells of Zn 4 Sb 3 containing 14 904 atoms, with periodic boundary conditions applied in all three orthogonal directions. The temperature ranged from 300 to 700 K in intervals of 25 K. The Nosé–Hoover thermostat was used to control the temperature, enabling the system to reach thermal equilibrium at different temperatures before performing any statistical analysis. , The atomic interaction was described by a three-body potential that was used to study the thermoelectric, structural, and mechanical properties of the Zn 4 Sb 3 crystals. ,, Energy minimization was performed using the conjugate gradient method to relax the initial structure, which was built to correspond to the measurements of crystal structure for the samples used in our experimental study. The velocity Verlet algorithm was used for time integration, with a step of 1.0 fs in an isothermal–isobaric (NPT) ensemble for 10 ns, to allow the system to reach thermal equilibrium.…”

Atomistic mechanisms governing structural stability change of zinc antimony thermoelectrics

“…The simulations were performed in the isothermal-isobaric ensemble (NPT) with the Nosé-Hoover thermostat helping the system reach thermal equilibrium at different temperatures before any statistical analysis was performed. Atomistic interactions were described by a pairwise potential that has been successfully applied to study mechanical [22] and phononic behaviors of Zn 4 Sb 3 [17]. Benchmark runs were performed to reproduce the characteristic β to α phase transition around 250K, which manifests itself as a sharp step in the potential energy during a cooling process.…”