Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects
Element-resolved local lattice distortion in complex concentrated alloys: An observable signature of electronic effects
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DOI：
10.1016/j.actamat.2021.117135
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发表时间：
2021-07
期刊：
影响因子：
9.4
通讯作者：
Hyunseok Oh;Khorgolkhuu Odbadrakh;Y. Ikeda;Sai Mu;F. Körmann;Cheng-Jun Sun;Hehsang Ahn;K. Yoon;D. Ma;C. Tasan;T. Egami;E. Park
中科院分区：
文献类型：
--
作者：
Hyunseok Oh;Khorgolkhuu Odbadrakh;Y. Ikeda;Sai Mu;F. Körmann;Cheng-Jun Sun;Hehsang Ahn;K. Yoon;D. Ma;C. Tasan;T. Egami;E. Park
复杂浓缩合金 (CCA) 由于其出色的机械性能超出了传统合金的性能极限，因此越来越受到人们的关注。虽然优异的性能通常归因于严重的晶格畸变，但迄今为止尚不清楚是什么控制着晶格畸变以及它如何影响 CCA 的机械性能。在这项工作中，我们通过扩展X射线吸收精细结构实验和密度泛函理论计算，研究了3d过渡金属元素（3d CCA）CCA中元素分辨的局部晶格畸变（ELLD）。我们表明，ELD 主要依赖于元素之间的电荷转移，并通过原子级压力和轨道跃迁影响特性。 ELLD 提供了有效原子尺寸的定性测量，用于解释元素特定属性和宏观属性。
Complex concentrated alloys (CCAs) are of growing interest due to their outstanding mechanical properties that exceed the property limits of conventional alloys. Whereas the superior properties are often attributed to severe lattice distortion, to date it is not clear what controls the lattice distortion and how it affects the mechanical properties of CCAs. In this work, we study the element-resolved local lattice distortion (ELLD) in CCAs of 3d transition-metal elements (3d CCAs) by the extended X-ray absorption fine structure experiment and the density-functional theory calculations. We show that ELLD is primarily dependent upon charge transfer among elements and affects the properties through atomic-level pressure and orbital transition. The ELLD provides a qualitative measure of the effective atomic size for explaining element-specific properties and macroscopic properties.