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First-Principle Calculation of the Static Structure and Phase Transition of Aluminium
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Yong HOU, Dong-Wen ZHANG, Jian-Min YUAN
Chinese Journal of High Pressure Physics | 2005, 19(4) : 377 - 380
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Chinese Journal of High Pressure Physics | 2005, 19(4): 377-380
• Research Note •
First-Principle Calculation of the Static Structure and Phase Transition of Aluminium
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Yong HOU, Dong-Wen ZHANG, Jian-Min YUAN
Affiliations
  • Department of Applied Physics, National University of Defence Technology, Changsha 410073, China
Published: 2005-12-05
Outline
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In the framework of density functional theory, the static structure properties and phase transition of aluminium are calculated using the augmented plane wave plus local orbitals (APW+lo) method with generalized gradient approximation (GGA) for the exchang-correlation energy. The critical values for the phase transitions (fcc-hcp, fcc-bcc, hcp-bcc) are 220 GPa, 300 GPa and 380 GPa, respectively. Our results are in consistent with existing data obtained from different methods and also in good agreement with experiments.

DFT  /  APW+lo  /  phase transition  /  aluminium
侯永, 张栋文, 袁建民. 第一原理对铝的静态结构和相变的计算. 高压物理学报, 2005 , 19 (4) : 377 -380 .
Yong HOU, Dong-Wen ZHANG, Jian-Min YUAN. First-Principle Calculation of the Static Structure and Phase Transition of Aluminium[J]. Chinese Journal of High Pressure Physics, 2005 , 19 (4) : 377 -380 .
Year 2005 volume 19 Issue 4
16
3
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Article Info
  • Receive Date:2004-08-24
  • Online Date:2026-11-01
  • Published:2005-12-05
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History
  • Received:2004-08-24
  • Revised:2004-11-26
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Affiliations
    Department of Applied Physics, National University of Defence Technology, Changsha 410073, China
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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