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Effect of strain on the intrinsic stacking fault energy of fcc Co: a first-principles study

机译：菌株对FCC CO的内在堆垛机故障能源：第一原理研究

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摘要

Although tailoring stacking fault energy (SFE) through the addition of suitable alloying element can improve mechanical properties, the effect of strain must also be included to account for the Co-based alloy design. Using first-principles density-functional-theory calculations, we revealed that there is a strong effect of the strain (volumetric strain, simple strain, and volume conserving) and external pressure on the intrinsic SFE of face-centered cubic (fcc) cobalt. This result indicated a new insight into the Co-based alloys design, especially for application at high pressure and severe plastic deformation. The intrinsic SFE decreased by increasing tensile strain or decreasing pressure, thus the tendency of forming stacking faults increases which improves the mechanical properties. Effect of volumetric (hydrostatic) strain is the strongest indicated that the volume is the dominant factor in determining the SFE and the strain-induced fcc-hcp phase transformation. Different strain methods give different charge transfer between adjacent atoms and then contribute to the variation of the atomic bonding at the specific direction and SFE behavior. Application of external pressure from 0 to 15 GPa increased the elastic constants and elastic modulus of fcc Co and then improved the ductility.
机译：虽然通过添加合适的合金元件的堆叠故障能量（SFE）可以提高机械性能，但也必须包括应变的效果以考虑CO-基合金设计。利用第一原理的密度 - 功能理论计算，我们透露了菌株（体积菌株，菌株和体积节省）的强烈效果和面向中心立方（FCC）钴的内在SFE的外部压力。该结果表明了对Co系合金设计的新见解，特别是在高压和严重的塑性变形下应用。本征SFE通过增加拉伸应变或降低压力来降低，因此形成堆叠故障的趋势增加，这提高了机械性能。体积（静水压）菌株的影响是最强的表明体积是测定SFE和应变诱导的FCC-HCP相变的显性因素。不同的应变方法在相邻原子之间产生不同的电荷传递，然后有助于在特定方向和SFE行为处的原子键合的变化。外部压力从0到15 GPA的施加增加了FCC CO的弹性常数和弹性模量，然后改善了延展性。

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  • 来源
    《Journal of Materials Science》 |2018年第14期|共14页
  • 作者

    Achmad Tria Laksana; Fu Wenxiang; Chen Hao; Zhang Chi; Yang Zhi-Gang;

  • 作者单位

    Tsinghua Univ Sch Mat Sci &

    Engn Collaborat Innovat Ctr Adv Nucl Energy Technol Key Lab Adv Mat Minist Educ Beijing 100084 Peoples R China;

    Tsinghua Univ Sch Mat Sci &

    Engn Collaborat Innovat Ctr Adv Nucl Energy Technol Key Lab Adv Mat Minist Educ Beijing 100084 Peoples R China;

    Tsinghua Univ Sch Mat Sci &

    Engn Collaborat Innovat Ctr Adv Nucl Energy Technol Key Lab Adv Mat Minist Educ Beijing 100084 Peoples R China;

    Tsinghua Univ Sch Mat Sci &

    Engn Collaborat Innovat Ctr Adv Nucl Energy Technol Key Lab Adv Mat Minist Educ Beijing 100084 Peoples R China;

    Tsinghua Univ Sch Mat Sci &

    Engn Collaborat Innovat Ctr Adv Nucl Energy Technol Key Lab Adv Mat Minist Educ Beijing 100084 Peoples R China;

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  • 正文语种 eng
  • 中图分类 工程材料学;
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