Journal Article10.1088/1674-1056/20/4/046402
Orientation dependence of structural transition in fcc Al driven under uniaxial compression by atomistic simulations
TL;DR: In this paper, structural transformations in single crystal Al caused by uniaxial strain loading along the [001, [011] and [111] directions were investigated by molecular dynamics simulations employing an embedded atom method potential.
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Abstract: By molecular dynamics simulations employing an embedded atom method potential, we have investigated structural transformations in single crystal Al caused by uniaxial strain loading along the [001], [011] and [111] directions. We find that the structural transition is strongly dependent on the crystal orientations. The entire structure phase transition only occurs when loading along the [001] direction, and the increased amplitude of temperature for [001] loading is evidently lower than that for other orientations. The morphology evolutions of the structural transition for [011] and [111] loadings are analysed in detail. The results indicate that only 20% of atoms transit to the hcp phase for [011] and [111] loadings, and the appearance of the hcp phase is due to the partial dislocation moving forward on {111}fcc family. For [011] loading, the hcp phase grows to form laminar morphology in four planes, which belong to the {111}fcc family; while for [111] loading, the hcp phase grows into a laminar structure in three planes, which belong to the {111}fcc family except for the (111) plane. In addition, the phase transition is evaluated by using the radial distribution functions.
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Citations
Liquid-to-glass transition of tetrahydrofuran and 2-methyltetrahydrofuran
TL;DR: In this article, both tetrahydrofuran (THF) and 2-methyltetrahydron-methyl-carbomethylmethyl (MTHF), were studied systematically at desired temperatures using molecular dynamics simulations, and the results showed that the calculated densities are well consistent with experiment.
20
Atomistic simulation of fcc—bcc phase transition in single crystal Al under uniform compression
TL;DR: By molecular dynamics simulations employing an embedded atom model potential, this article investigated the fcc-to-bcc phase transition in single crystal Al, caused by uniform compression and showed that the structure is unstable when the pressure is over 250 GPa, in reasonable agreement with the calculated value through density functional theory.
6
Structural rotation of Al under uniaxial compression: A first-principles prediction
TL;DR: In this paper, a density functional theory based study of a novel structural rotation of single-crystal aluminum (Al) under uniaxial compression was conducted. And it was found that Al can rotate through shear in the Shockley partial direction on the {111} plane, to relieve internal stresses.
4
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