Ab initio calculations of ideal tensile strength and mechanical stability in copper
| Authors | |
|---|---|
| Year of publication | 2004 |
| Type | Article in Periodical |
| Magazine / Source | J. Phys. Condens. Matter |
| MU Faculty or unit | |
| 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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