Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

Abstract

Among a wide variety of point defects, crowdions can be distinguished by their high energy of formation and relatively low migration barriers, which makes them an important agent of mass transfer in lattices subjected to severe plastic deformation, irradiation, etc. It was previously shown that complexes and clusters of crowdions are even more mobile than single interstitials, which opened new mechanisms for the transfer of energy and mass in materials under intense external impacts. One of the most popular and convenient methods for analyzing crowdions is molecular dynamics, where the results can strongly depend on the interatomic potential used in the study. In this work, we compare the characteristics of a crowdion in an fcc lattice obtained using two different interatomic potentials — the pairwise Morse potential and the many-body potential for Al developed by the embedded atom method. It was found that the use of the many-body potential significantly affects the dynamics of crowdion propagation, including the features of atomic collisions, the evolution of energy localization and the propagation path.

Mechanical Properties of the Pt-CNT Composite under Uniaxial Deformation: Tension and Compression

“…These mutual configuration parameters showed a minimum of energy. LAMMPS [39] was used as a software package for calculations by the molecular dynamics method. It has the required functionality for this work and further nanocomposite deformation analysis.…”

Effect of discrete breather ensembles on the heat capacity of nonlinear one-dimensional crystals

“…Данное исследование проводилось при помощи метода молекулярной динамики (МД), который используют как эффективный инструмент анализа различных аспектов трансформации структуры кристаллических решеток в результате внешних воздействий, в том числе при изучении дефектов краудионного типа [24,25], устойчивости к нагреву нанокристаллов, армированных углеродными нанотрубками [26], анализе деформационно-индуцированных фазовых переходов [27], и многих других. Данный метод позволяет определять эволюцию ансамбля атомов при помощи интегрирования уравнений их движения.…”

Simulation of overcoming obstacles in the form of pores by dislocations in tungsten

“…В качестве основного метода исследования был использован метод молекулярной динамики, который ранее зарекомендовал себя как эффективный инструмент анализа различных аспектов трансформации структуры кристаллических решеток в результате внешних воздействий, в том числе при изучении дефектов краудионного типа [10][11][12], устойчивости к нагреву нанокристаллов, армированных углеродными нанотрубками [13], анализе деформационно индуцированных фазовых переходов [14], формоизменения кристаллов в результате внешних электромагнитных воздействий [15] и многих других.…”

“…The authors solved this problem using the LAMMPS package, carried out the integration of atoms motion equations by the fourth order Verlet method. The model under the study is a single crystal of a certain [111], [-1-12], [1][2][3][4][5][6][7][8][9][10] orientation along the basic X, Y, and Z coordinate axis relatively, in which the slip of edge dislocations in the main slip system of BCC metals and their interaction with pores is considered. The authors studied the influence of a pore size on the shear stress magnitude: the growth of pore diameter is proportional to the stress growth.…”