A family of interatomic potentials is constructed for which the intrinsic ductility can be tuned systematically. Specifically, the elastic constants and critical energy release rate for Griffith cleavage, GIc, are held constant, while the critical energy release rate for dislocation emission, GIe, can be varied. This behavior is achieved by modifying a standard near-neighbor pair potential; the...

Molecular-dynamics simulations of fracture in metallic glass-like systems are observed to undergo embrittlement due to a small change in interatomic potential. This change in fracture toughness, however, is not accompanied by a corresponding change in flow stress. Theories of brittle fracture proposed by Freund and Hutchinson indicate that strain rate sensitivity is the controling physical para...

In this work, using a combination of a theoretical framework and atomistic calculations, we highlight the concept of “surface piezoelectricity,” which can be used to interpret the piezoelectricity of nanostructures. Focusing on three specific material systems (ZnO, SrTiO3, and BaTiO3), we discuss the renormalization of apparent piezoelectric behavior at small scales. In a rather interesting int...

Correction for ‘The development of a full range analytical interatomic potential’ by X. W. Sheng et al., Phys. Chem. Phys., 2021, DOI: 10.1039/d0cp04083e.

Abstract Ion sputtering of surfaces is a widely used technique, for instance utilized to modify or surface features. Another commonly technique the utilization coat another material, where targets are release atoms in order redeposit them. In self-ion molecular dynamics simulations, interatomic potential between ion and matrix material usually same as material. However, by ions different type, ...

The ability to predict the behavior of point defects in metals, particularly interstitial defects, is central to accurate modeling of the microstructural evolution in environments with high radiation fluxes. Existing interatomic potentials of embedded atom method type predict disparate stable interstitial defect configurations in vanadium. This is not surprising since accurate first-principles ...

A set of interatomic pair potentials were derived for gallium nitride within the shellmodel approach. It was shown that the potential set successfully reproduces the properties of the fourfold-coordinated wurtzite and zinc-blende structures as well as the sixfold-coordinated rocksalt structure. The high-pressure phase transition from wurtzite to rock-salt structure is correctly described yieldi...

By means of a Quadratic Diffusion Monte Carlo method we have performed a comparative analysis between the Aziz potential and a revised version of it. The results demonstrate that the new potential produces a better description of the equation of state for liquid He. In spite of the improvement in the description of derivative magnitudes of the energy, as the pressure or the compressibility, the...