Thermodynamics of hydrogen vacancies in MgH_2 from first-principles calculations and grand-canonical statistical mechanics

著录项

• 来源
  《Physical review》 |2009年第17期|174117.1-174117.6|共6页
• 作者

  R. Grau-Crespo; K. C. Smith; T. S. Fisher; N. H. de Leeuw; U. V. Waghmare;

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• 作者单位

  Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom;

  School of Mechanical Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA;

  School of Mechanical Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, USA;

  Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom;

  Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064, India;

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• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  theories and models of crystal defects; theory of crystal structure, crystal symmetry; calculations and modeling; crystallographic aspects of phase transformations; pressure effects;

  机译：晶体缺陷的理论和模型;晶体结构理论;晶体对称性;计算和建模;相变的晶体学方面;压力效应;