The selection of interatomic potentials for simulation of extreme actions within the tungsten lattice

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Abstract

Simulation of crystal lattices under conditions far from equilibrium is an increasingly important subject of research and requires confidence in the validity of the applied interatomic potentials in a wide range of atom deviations from the balanced condition. To make such an assessment for modeling tungsten as an advanced material for various nuclear applications, the authors analyzed the nonlinear behavior of the lattice using several interatomic potentials. In a BCC tungsten crystal, oscillations were simulated according to the laws of several delocalized nonlinear vibrational modes – exact solutions to the equations of motion of atoms, the geometry of which is determined by the lattice symmetry at any amplitudes and does not depend on the type of interaction between the nodes. The authors considered two-dimensional cases of oscillations in one of the close-packed planes and three-dimensional cases when the motions of atoms have three components in space for a tungsten cell consisting of 2000 atoms and 31.6×31.6×31.6 Å in size. The amplitude-frequency characteristics of these modes were calculated for several interatomic potentials available in the LAMMPS library. The study identified that several interatomic potentials, namely eam.fs, set, Olsson, and Zhou show practically identical results, which is an indirect confirmation of their validity and the possibility of their use for modeling extreme impacts in the considered lattice. The authors calculated such characteristics of the system as kinetic energy, heat capacity, and pressure. Based on the results obtained, one can assume that mode 15, due to the modulation instability, will lead to the energy localization on individual atoms.

About the authors

Alina Yu. Morkina

Ufa State Aviation Technical University, Ufa

Author for correspondence.
Email: alinamorkina@yandex.ru
ORCID iD: 0000-0002-3989-0376

graduate student

Россия

Ilyas I. Tuvalev

Bashkir State University, Ufa

Email: illumnus102@gmail.com
ORCID iD: 0000-0002-9341-4178

student 

Россия

Sergey V. Dmitriev

Institute of Physics of Molecules and Crystals of Ufa Federal Research Center of the Russian Academy of Sciences, Ufa

Email: dmitriev.sergey.v@gmail.com
ORCID iD: 0000-0002-6744-4445

Doctor of Sciences (Physics and Mathematics), Professor, leading researcher

Россия

Yuri V. Bebikhov

Mirny Polytechnic Institute (branch) of North-Eastern Federal University, Mirny

Email: yura.bebikhov@mail.ru
ORCID iD: 0000-0002-8366-4819

PhD (Physics and Mathematics), Associate Professor

Россия

Aleksandr S. Semenov

Mirny Polytechnic Institute (branch) of North-Eastern Federal University, Mirny

Email: sash-alex@yandex.ru
ORCID iD: 0000-0001-9940-3915

PhD (Physics and Mathematics), Associate Professor

Россия

Yuliya R. Sharapova

Institute for Metals Superplasticity Problems of the RAS, Ufa

Email: ulya_usinsk@mail.ru

laboratory assistant

Россия

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