The elastic properties of Mn3(Cu1−xGex)N compounds
We present an ab initio study of the elastic properties of the negative thermal expansion (NTE) compound Mn3(Cu1−xGex)N. The calculated energies show that the Ge atoms can be easily doped into the compound and, the distribution of the Ge atoms in the compound is very uniform. The elastic moduli of t...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2011-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.3658025 |
| _version_ | 1818510875239120896 |
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| author | B. Y. Qu H. Y. He B. C. Pan |
| author_facet | B. Y. Qu H. Y. He B. C. Pan |
| author_sort | B. Y. Qu |
| collection | DOAJ |
| description | We present an ab initio study of the elastic properties of the negative thermal expansion (NTE) compound Mn3(Cu1−xGex)N. The calculated energies show that the Ge atoms can be easily doped into the compound and, the distribution of the Ge atoms in the compound is very uniform. The elastic moduli of the compound in the form of polycrystalline are evaluated according to the Voigt-Reuss-Hill approximation, which show that the doped Ge enhances the ductile character of the compound, with fairly high elastic anisotropy. Furthermore, it is found that the bulk modulus and the Young's modulus of the compound increase as the Ge content increases from 12.5 % to 50 %, being in agreement with experiments. Through analyzing the electronic structures, we propose that these elastic features are essentially stemmed from the valence states and the valence electrons of the doped Ge. |
| first_indexed | 2024-12-10T23:26:04Z |
| format | Article |
| id | doaj.art-421203d0afc349ea87bb72bfac512604 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-12-10T23:26:04Z |
| publishDate | 2011-12-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-421203d0afc349ea87bb72bfac5126042022-12-22T01:29:34ZengAIP Publishing LLCAIP Advances2158-32262011-12-0114042125042125-810.1063/1.3658025026104ADVThe elastic properties of Mn3(Cu1−xGex)N compoundsB. Y. Qu0H. Y. He1B. C. Pan2Hefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R.ChinaHefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R.ChinaHefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R.ChinaWe present an ab initio study of the elastic properties of the negative thermal expansion (NTE) compound Mn3(Cu1−xGex)N. The calculated energies show that the Ge atoms can be easily doped into the compound and, the distribution of the Ge atoms in the compound is very uniform. The elastic moduli of the compound in the form of polycrystalline are evaluated according to the Voigt-Reuss-Hill approximation, which show that the doped Ge enhances the ductile character of the compound, with fairly high elastic anisotropy. Furthermore, it is found that the bulk modulus and the Young's modulus of the compound increase as the Ge content increases from 12.5 % to 50 %, being in agreement with experiments. Through analyzing the electronic structures, we propose that these elastic features are essentially stemmed from the valence states and the valence electrons of the doped Ge.http://dx.doi.org/10.1063/1.3658025 |
| spellingShingle | B. Y. Qu H. Y. He B. C. Pan The elastic properties of Mn3(Cu1−xGex)N compounds AIP Advances |
| title | The elastic properties of Mn3(Cu1−xGex)N compounds |
| title_full | The elastic properties of Mn3(Cu1−xGex)N compounds |
| title_fullStr | The elastic properties of Mn3(Cu1−xGex)N compounds |
| title_full_unstemmed | The elastic properties of Mn3(Cu1−xGex)N compounds |
| title_short | The elastic properties of Mn3(Cu1−xGex)N compounds |
| title_sort | elastic properties of mn3 cu1 xgex n compounds |
| url | http://dx.doi.org/10.1063/1.3658025 |
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