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Title: Molecular dynamics and first-principles studies on the deformation mechanisms of nanostructured cobalt
Authors: Zheng, GP 
Keywords: Atomic scale structure
Mechanical properties
Molecular dynamics simulations
Nanostructured materials
Issue Date: 2010
Publisher: Elsevier
Source: Journal of alloys and compounds, 2010, v. 504, no. suppl. 1, p. s467-s471 How to cite?
Journal: Journal of alloys and compounds 
Abstract: Deformation mechanisms of nanostructured cobalt are investigated by classical molecular dynamics (MD) simulation and first-principles calculation. In MD simulation, deformation twinning and HCP-to-FCC transformation are found to play important roles during the deformation of nanostructured cobalt. At high stress levels, the HCP-to-FCC transformation seems to overwhelm the deformation twinning. In particular, when deformation occurs in nanocrystalline cobalt with pre-existing twins, (0 0 0 1) twins are transformed into FCC structures through the deformation mechanism of HCP-to-FCC transformation. The generalized planar fault energy (GPFE) curves calculated by density functional theory are used to elucidate the deformation processes such as stacking faults, deformation twinning and HCP-to-FCC allotropic transformation observed in nanostructured cobalt. It is demonstrated by the GPFE curves that HCP-to-FCC transformation is more favorable than deformation twinning when hydrostatic pressures or shear stresses are applied on cobalt.
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2010.02.144
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