High-pressure crystal structure studies of Fe,Ru and Os |
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| Institution: | 1. Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Brinellvägen 23, Stockholm SE-100 44, Sweden;2. Condensed Matter Theory Group, Stockholm Center for Physics, Astronomy and Biotechnology, Department of Physics, The Royal Institute of Technology, Stockholm SE-10691, Sweden;3. Condensed Matter Theory Group, Department of Physics, University of Uppsala , Box 530, Uppsala S-751 21, Sweden;1. The University of Waikato, Private Bag 3105, Hamilton 3240, New Zealand;2. BCAST, Brunel University London, Kingston Lane, Uxbridge, Middlesex UB8 3PH, UK;1. General Research Institute for Nonferrous Metals, Beijing, China;2. University of Science and Technology Beijing, Beijing, China;1. Beijing Advanced Innovation Center for Materials Genome Engineering, National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 10083, China;2. Beijing Key Laboratory of Metal Materials Characterization, The NCS Testing Technology Co., Ltd., Beijing 100081, China;1. Institut für Materialphysik, Universität Münster, Wilhelm-Klemm-Straße 10, D-48149 Münster, Germany;2. FEI Company, Achtseweg Noord 5, 5600 KA Eindhoven, The Netherlands;3. National Center for Electron Microscopy (NCEM), Lawrence Berkeley National Laboratory, One Cyclotron Road, MS 72, Berkeley, CA 94720, USA |
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| Abstract: | In order to reveal structural trends with increasing pressure in d transition metals, we performed full potential linear muffin-tin orbital calculations for Fe, Ru, and Os in the hexagonal close packed structure. The calculations cover a wide volume range and demonstrate that all these hexagonal close-packed metals have non-ideal c/a at low pressures which, however, increases with pressure and asymptotically approaches the ideal value at very high compressions. These results are in accordance with most recent experiment for Ru and Os. The experimental data for iron is not conclusive, but it is believed that the c/a ratio decreases weakly with increasing pressure at moderate compression. Since, the experimental and calculated equations of state for iron are in increasingly good agreement with increasing pressure, it is possible that either the negative c/a trend is valid only for a restricted pressure range, or related to the experimental difficulties (e.g. non-hydrostaticity). |
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