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Xu, Shuozhi; Su, Yanqing; Chavoshi, Saeed Zare, E-mail: shuozhixu@ucsb.edu2018
AbstractAbstract
[en] Large scale molecular dynamics (MD) simulations in Mg single crystal containing periodic cylindrical voids subject to uniaxial tension along the z direction are carried out. Models with different initial void sizes and crystallographic orientations are explored using two interatomic potentials. It is found that (i) a larger initial void always leads to a lower yield stress, in agreement with an analytic prediction; (ii) in the model with –– orientations, the two potentials predict different types of tension twins and phase transformation; (iii) in the model with –– orientations, the two potentials identically predict the nucleation of edge dislocations on the prismatic plane, which then glide away from the void, resulting in extrusions at the void surface; in the case of the smallest initial void, these surface extrusions pinch the void into two voids. Besides bringing new physical understanding of the nanovoid structures, our work highlights the variability and uncertainty in MD simulations arising from the interatomic potential, an issue relatively lightly addressed in the literature to date. (paper)
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Available from http://dx.doi.org/10.1088/2053-1591/aaa678; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
Journal
Materials Research Express (Online); ISSN 2053-1591;
; v. 5(1); [8 p.]

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