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Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt |
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| Authors: | L Huang L Vitos B Johansson R Ahuja |
| Institution: | a Condensed Matter Theory Group, Department of Physics, Uppsala University, BOX 530, SE-751 21, Uppsala, Sweden b Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), SE-100 44, Stockholm, Sweden c Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary |
| Abstract: | The anomalous temperature dependence of elastic constant c44 for elements V, Nb, Ta, Pd, and Pt, has been calculated using first-principles theory. It is shown that the variation of elastic constant for simple elements can be approximated as the sum of thermal expansion and electronic components. The thermal expansion contributes the normal linearly decreasing effect to the elastic constant with temperature, while electronic contribution is determined by the unique character of electronic structure of elements and leads to the anomalous effect to the elastic constant with temperature. |
| Keywords: | A Elements C Ab initio calculations D Elastic properties |
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