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Effect of Ta addition on the structural, thermodynamic and mechanical properties of CoCrFeNi high entropy alloys

机译：塔加加对CoCrfeni高熵合金结构，热力学和力学性能的影响

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摘要

Ta addition has considerable effects on the microstructures and mechanical performances of CoCrFeNi alloy systems. Structure search with the special quasirandom structure method and structure identification with first-principles calculations were carried out to investigate the structural, thermodynamic and mechanical properties of CoCrFeNiTax (x = 0.0-1.0) high-entropy alloys in the fcc and bcc lattice frameworks. The predicted lattice parameters of identified structures are in agreement with available experiments. Phase transition between the fcc and bcc lattices was predicted for the lowest-energy structures with increasing Ta content. The predicted temperature dependence of specific heat capacity for the identified structures matches well with the Dulong-Petit, Kepp and Debye Models. Both vibration and configuration entropy contribute to the stabilization of alloy systems, while the latter is about 2-3 times greater than the former. The elastic constants and moduli vary with composition and phase structure. Ta atoms have preference to some atoms like Ni, and form relatively strong bonds with adjacent atoms. The introduction of Ta promotes the electron localization and favors the formation of mixed structures.
机译：Adaplate对Cocrfeni合金系统的微观结构和机械性能具有相当大的影响。采用特殊的Quasirandom结构方法和结构鉴定具有第一原理计算的结构，研究了COCRFENITAX（X = 0.0-1.0）高熵合金的结构，热力学和机械性能和BCC晶格框架。所识别结构的预测晶格参数与可用实验一致。预测FCC和BCC晶格之间的相位转变，用于增加TA含量的最低能量结构。所识别结构的特定热容量的预测温度依赖性与Dulong-Petit，Kepp和debye模型相匹配。振动和配置熵均有助于稳定合金系统，而后者比前者大约2-3倍。弹性常数和模态随组合物和相结构而变化。 Ta原子偏好于类似Ni的一些原子，形成与相邻原子相对强的键。 TA的引入促进了电子定位，并有利于形成混合结构的形成。

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  • 来源
    《RSC Advances》 |2019年第29期|共8页
  • 作者

    Du Zhenyu; Zuo Jie; Bao Nanyun; Yang Mingli; Jiang Gang; Zhang Li;

  • 作者单位

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Coll Comp Sci Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Res Ctr Mat Genome Engn Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

    Sichuan Univ Inst Atom &

    Mol Phys Chengdu 610065 Sichuan Peoples R China;

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  • 正文语种 eng
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