Development of Interatomic Potential for Zr-Ni Amorphous Systems

Abstract

This study develops a way of determining the interatomic potential of Zr-Ni using an embedded atom method for binary systems that can reproduce the material properties of its amorphous states. In order to ensure the robustness of the developed interatomic potential, the potential energies and lattice constants of Zr crystals, Ni crystals, and Zr-Ni binary crystals that involve a wide range of local atomic environments are employed for fitting. The elastic properties of some such crystals are also employed. In addition, in order to reproduce Zr-Ni amorphous properties, the radial distribution function of Zr 70 Ni 30 amorphous structures and the defect formation energies of Zr-Ni structures are employed. By fitting to a portion of the material properties that requires relatively little computation time, optimization using genetic algorithms is carried out as a first step. As a result, several potential parameter sets are generated. The final potential parameter set, which can reproduce all the material properties used for fitting, is selected from them. The developed potential can reproduce the material properties used for fitting which involve the radial distribution function of the Zr 70 Ni 30 amorphous structure.

Comparative Study of Interatomic Interaction Potentials for Describing Indentation into Si Using Molecular Dynamics Simulation

“…The MT potential, on the other hand, generates almost a factor of 5 less dislocations and even less stacking faults. We note that the MT potential has been formulated in order to improve over the even worse performance of the original Tersoff potential [14] to describe plasticity generation [15]; thus the improvement of the MT appears to be only minor. All potentials show a phase transformation of the virgin cd structure to the high-pressure bct5 modification, followed by amorphization.…”

“…The Si crystallite extends 21.7 nm in depth and 38.0 nm laterally. We prepare three Si crystallites, subjected to the AEAM potential [8], the SW potential [10] and the MT potentials [15], respectively.…”

“…To this end, we compare a simulation using the AEAM potential with that for using the standard form of the SW potential [10]. In addition, we compare to a simulation using a variant of the renowned Tersoff potential [14]; since the latter describes plasticity only poorly, we use here the recently formulated modified Tersoff (MT) potential [15]. …”

Simulating electronically driven structural changes in silicon with two-temperature molecular dynamics

“…The MOD [53] version of the Tersoff potential [54] for silicon is well-established and known [55,56] to reasonably reproduce the experimental cohesive energy, crystalline and liquid heat capacities, elasticity properties, latent heat of melting, and melting temperature of the diamond phase, as well as ab initio defect energies. Its functional form is…”

“…The value of each parameter is provided in Table I, where the values were taken from Ref. [53] except for R 1 , R 2 , and α, which were taken from Ref. [33].…”