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Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

机译：高熵合金的计算模型：结构，热力学和弹性

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摘要

This article provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.
机译：本文简要介绍了单相高熵合金（HEA）的形成，热力学和弹性的计算模型。使用各种经验热物理参数重新检查了数百种预测的单相HEA。根据CALPHAD模型，建议了潜在的BCC HEA（CrMoNbTaTiVW，CrMoNbReTaTiVW和CrFeMoNbReRuTaVW）。计算出的混合振动熵对于FCC CoCrFeNi为正，对于BCC MoNbTaW为负，对于HCP CoOsReRu为近零。观察到混合的总熵以降序趋势：CoCrFeNi> CoOsReRu> MoNbTaW。如果元素和合金使用相同的晶体结构，则计算出的晶格参数与根据混合规则（ROM）估算的平均值非常吻合。对于某些合金，从ROM计算出的弹性性能偏差很小，但容易受到用于纯组分结构选择的影响。

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  • 来源
    《Journal of Materials Research》 |2017年第19期|3627-3641|共15页
  • 作者

    Michael C. Gao; Pan Gao; Jeffrey A. Hawk; Lizhi Ouyang; David E. Alman; Mike Widom;

  • 作者单位

    National Energy Technology Laboratory, Albany, Oregon 97321, USA,AECOM, Albany, Oregon 97321, USA;

    Department of Electrical and Computer Engineering, Tennessee State University, Nashville, Tennessee 37209, USA;

    National Energy Technology Laboratory, Albany, Oregon 97321, USA;

    Department of Physics and Astronomy, Tennessee State University, Nashville, Tennessee 37209, USA;

    National Energy Technology Laboratory, Albany, Oregon 97321, USA;

    Department of Physics, Carnegie Mellon University, Pittsburgh, Pennsylvania, USA;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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