Ab initio calculations of mechanical properties in β-MH2?xHex (M = Er, Sc)

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• 作者：Kaimin Fan (1) (2)
  Li Yang (1)
  Zhiyuan Zhang (2)
  Shuming Peng (3)
  Xinggui Long (3)
  Xiaosong Zhou (3)
  Xiaotao Zu (1)
  Fei Gao (4)
  
• 关键词：Solid State and Materials
• 刊名：The European Physical Journal B - Condensed Matter
• 出版年：2014
• 出版时间：December 2014
• 年：2014
• 卷：87
• 期：12
• 全文大小：1,261 KB
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• 作者单位：Kaimin Fan (1) (2)
  Li Yang (1)
  Zhiyuan Zhang (2)
  Shuming Peng (3)
  Xinggui Long (3)
  Xiaosong Zhou (3)
  Xiaotao Zu (1)
  Fei Gao (4)
  
  1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China
  2. Department of Physics and Engineering Technology, Sichuan University of Arts and Science, Dazhou, 635000, P.R. China
  3. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang, 621900, P.R. China
  4. Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI, 48109, USA
  
• ISSN：1434-6036

文摘

The 3He (helium) accumulation due to tritium decays in rare-earth metal tritides can influence their mechanical properties and stabilities, limiting their applications as neutron generators. Ab?initio calculations based on density functional theory have been performed to investigate the elastic constants, bulk modulus, shear modulus and Young’s modulus of the β-MH2?em class="a-plus-plus">x He x (M = Er, Sc) systems, with the variety of the x (the ratio of He to M atoms), ranging from 0 to 0.1875. The changes in the mechanical properties of β-ErH2?em class="a-plus-plus">x He x and β-ScH2?em class="a-plus-plus">x He x exhibit two regimes, which is in agreement with the experimental observations. It appears that the different He concentrations cause the different interactions between metal atoms and their neighbors in β-MH2?em class="a-plus-plus">x He x , a key factor which gives rise to the observed two regimes. When x is about 0.13, the mechanical properties of metal hydrides degrade significantly. Furthermore, the degradation mechanisms of the mechanical properties in the β-MH2?em class="a-plus-plus">x He x systems depend mainly on the crystal structure of metal hydrides.