Ab initio calculations of ideal tensile strength and mechanical stability in copper

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Authors

ČERNÝ Miroslav ŠOB Mojmír POKLUDA Jaroslav ŠANDERA Pavel

Year of publication 2004
Type Article in Periodical
Magazine / Source J. Phys. Condens. Matter
MU Faculty or unit

Faculty of Informatics

Citation
Field Solid matter physics and magnetism
Keywords ab initio calculations; theoretical strength; metals
Description Simulation of a tensile test of copper crystal along the [001] direction is performed using the Vienna ab initio simulation package (VASP). Stability conditions for uniaxially loaded system are presented and analysed and the ideal (theoretical) tensile strength for the loading along the [001] direction is determined to be 9.4 GPa in tension and 3.5 GPa in compression. A comparison with experimental values is performed.\\
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