Molecular dynamics simulation of structural transformations in Cu-Al system under pressure

Abstract

Aluminium-copper (Al–Cu) compounds are one of the most-studied precipitation-strengthened alloy systems. Mechanical properties of Cu-Al systems considerably dependent on the phase composition. Excellent properties primarily depend on the intrinsic microstructures formed during processing stages, particularly the precipitated phases or the so-called intermetallics, along with various defects and impurity segregation, have important influences on the composite strength. Study of fabrication techniques to obtain composites with improved mechanical properties, careful investigation of phase composition, dynamics and kinetics are of high importance. Molecular dynamics simulation is used to study on the atomistic level the process of formation of Al/Cu composite from two initially separated crystals by severe plastic deformation. The proposed model is the simplification of scenario, experimentally observed previously. However, even in such a simple model, understanding of the mechanisms underlying in the process of composite formation can be obtained.

Fabrication of Magnesium-Aluminum Composites under High-Pressure Torsion: Atomistic Simulation

“…As previously shown [31,33], pure compression is not efficient enough to obtain composite. Thus, in this study, compression was combined with shear to reproduce analog to high-pressure torsion.…”

“…The well-approved Mg-Al embedded atom method (EAM) potential [32] was used in the molecular dynamics model. The EAM potentials for Al and Mg have been constructed on the basis of the experimental data and successfully used for a previous simulation in [33].…”

Перемешивание Атомов На Границе Алюминия И Титана Под Действием Деформационной Обработки: Атомистическое Моделирование

“…Метод молекулярной динамики (МД) -это мощный инструмент для изучения различных структурных превращений на атомистическом уровне, что позволяет отслеживать структурные и фазовые превращения при деформации или отжиге, в частности, проследить за движением атомов в системе. Ранее МД применяли для исследования механических свойств композитов различного состава [24][25][26] и, изучения атомного смещения и отклика на растяжение композитов Al/Cu и Al/Mg [27][28][29].…”