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A new perspective to thermodynamical designing of high entropy bulk metallic glasses (HE-BMGs)
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2020-07-08 , DOI: 10.1016/j.physb.2020.412350
Anurag Bajpai , Jatin Bhatt , Krishanu Biswas , Nilesh P. Gurao

The present investigation involves an attempt to incorporate key thermodynamical and topological aspects of glass formation specifically the enthalpy of chemical mixing (ΔHmix), configurational entropy (ΔSconfig) and entropy due atomic size mismatch (ΔSσ) into a single parameter using the PHSS model to understand their role in designing new HE-BMG compositions. The model has been employed with 69 elements for quinary equiatomic alloys to investigate the possibilities of the alloys to form HE-BMGs. The application of the hard-sphere atomic radius in the evaluation of topological parameters through the PHSS model appears to be insufficient in designing new HE-BMG alloy systems due to the limitations of some of the associated assumptions. Most importantly, the effect of the alteration of the local electronic environment of atoms on their atomic radii in multi-component alloys has been incorporated into the model to further establish the defining role of topology in glass formation. The results revealed that the number of quinary equiatomic alloys forming HE-BMG systems is 368,275 (3.75% of 9,818,072 (69C5) total combinations). The modification in atomic radii has been found to pinpoint more precisely the HE-BMG alloy systems when compared to the hard-sphere model for atomic radii of pure elements. In a nutshell, this kind of statistical modelling approach can lead to the development of unprecedented determination of new HE-BMG compositions.



中文翻译:

高熵大块金属玻璃(HE-BMGs)热力学设计的新视角

本调查涉及企图掺入的玻璃形成键热力学和拓扑方面具体化学混合(焓ΔH混合),构型熵(ΔS配置)和熵,由于原子的大小不匹配(ΔS σ使用P)转换成一个单一的参数HSS模型可了解其在设计新的HE-BMG合成物中的作用。该模型已用于69种五元等原子合金中,以研究该合金形成HE-BMG的可能性。硬球原子半径在通过P HSS评估拓扑参数中的应用由于某些相关假设的局限性,该模型似乎不足以设计新的HE-BMG合金系统。最重要的是,将原子的局部电子环境改变对其在多组分合金中的原子半径的影响已纳入模型,以进一步确立拓扑在玻璃形成中的定义作用。结果显示形成HE-BMG系统的五元等原子合金的数量为368,275(占9,818,072(69 C 5)总组合)。与纯元素原子半径的硬球模型相比,已发现原子半径的修改可以更精确地确定HE-BMG合金系统。简而言之,这种统计建模方法可以导致对新的HE-BMG成分进行空前确定的开发。

更新日期:2020-07-13
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