Work

A Set of Interaction Potentials for Molecular Dynamics Simulations of YPO4 Crystal

Year: 2025

Type: article

Abstract: A set of empirical pair interaction potentials for molecular dynamics (MD) modeling of the YPO4 crystal is proposed. The parameters of the potentials, as well as the effective charges of the ions, are recovered based on experimental data on the lattice constants of YPO4, as well as on the structure of the PO4 complex within this crystal. Using these potentials, an MD simulation of YPO4 crystallites isolated in vacuum is performed in the temperature range from 300 K to 2200 K. A quantitative agreement between the thermal expansion coefficient of the crystal and experimental data is obtained. Simulation of the formation of Frenkel defects in the yttrium, oxygen, and phosphorus sublattices is carried out. The formation energy of the Frenkel defects in the oxygen and yttrium sublattices is in quantitative agreement with ab initio calculations.

Source: Crystals

DOI: 10.3390/cryst15050386

Authors: Kirill A. Nekrasov, Yulia A. Kuznetsova, Dmitry V. Raikov, Vyacheslav V. Pchelnikov

Institution: Ural Federal University

Language: English

Topic: Nuclear materials and radiation effects

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,534

Funder: Russian Science Foundation