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Ideal strength, phonon stability and thermodynamics of the CrB-type CaX binary compounds

  • 【作者】Yang, JW ,An, L
  • 【刊名】Journal of Alloys and Compounds
  • 【作者单位】1 Taiyuan Normal University, Department of Physics, Taiyuan, 030031, China, 66340
  • 【年份】2017
  • 【卷号】Vol.712
  • 【页码】296-302
  • 【ISSN】0925-8388
  • 【关键词】TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET AB-INITIO PHASE-DIAGRAM CA-SI 1ST-PRINCIPLES CALCULATIONS INTERMETALLIC COMPOUNDS ELECTRONIC-STRUCTURE SYSTEM SILICIDES 
  • 【摘要】 We reported a theoretical investigation of the ideal strengths, dynamical and thermodynamic properties of the CrB-type CaX IV alkaline-earth metal compounds by employing density functional theory and density functional perturbation theory . The ca...
  • 【文献类型】 期刊
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