Angelo F. Andreoli , Andrea Fantin , Sergey Kasatikov , Vinícius P. Bacurau , Michael Widom , Piter Gargarella , Eric M. Mazzer , Thomas G. Woodcock , Kornelius Nielsch , Francisco G. Coury
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引用次数: 0
摘要
在 CrFeNi、CoCrNi 和 CoCrFeNi 中/高熵合金的热膨胀系数和比热容中观察到的异常行为通常被称为 K 态效应。与温度相关的磁矩测量结果表明,它与居里温度无关。选择 CoCrFeNi 合金进行详细表征;排除了 K 态效应的潜在原因,如纹理、再结晶和第二相沉淀。对电子结构的研究表明,在状态密度中形成了一个伪间隙,这表明镍原子和铬原子在合金化时发生了特殊的化学作用。蒙特卡罗/分子动力学(MC/MD)混合模拟表明存在不可忽略的化学短程有序(CSRO)。虽然通过 X 射线吸收光谱实验观察到铬和镍元素周围存在与完全无序结构中预期的偏差,但局部晶格畸变可以忽略不计。测定的成键距离与 MC/MD 计算结果十分吻合。我们提出了一种机制来解释这些异常现象,并利用量热实验及其结果来验证该机制。
The impact of chemical short-range order on the thermophysical properties of medium- and high-entropy alloys
The unusual behavior observed in the coefficient of thermal expansion and specific heat capacity of CrFeNi, CoCrNi, and CoCrFeNi medium/high-entropy alloys is commonly referred to as the K-state effect. It is shown to be independent of the Curie temperature, as demonstrated by temperature-dependent magnetic moment measurements. CoCrFeNi alloy is chosen for detailed characterization; potential reasons for the K-state effect such as texture, recrystallization, and second-phase precipitation are ruled out. An examination of the electronic structure indicates the formation of a pseudo-gap in the Density of States, which suggests a specific chemical interaction between Ni and Cr atoms upon alloying. Hybrid Monte Carlo/Molecular Dynamic (MC/MD) simulations indicate the presence of non-negligible chemical short-range order (CSRO). Local lattice distortions are shown to be negligible, although deviations around Cr and Ni elements from those expected in a fully disordered structure are experimentally observed by X-ray absorption spectroscopy. The determined bonding distances are in good agreement with MC/MD calculations. A mechanism is proposed to explain the anomalies and calorimetric experiments and their results are used to validate the mechanism.
期刊介绍:
Materials and Design is a multi-disciplinary journal that publishes original research reports, review articles, and express communications. The journal focuses on studying the structure and properties of inorganic and organic materials, advancements in synthesis, processing, characterization, and testing, the design of materials and engineering systems, and their applications in technology. It aims to bring together various aspects of materials science, engineering, physics, and chemistry.
The journal explores themes ranging from materials to design and aims to reveal the connections between natural and artificial materials, as well as experiment and modeling. Manuscripts submitted to Materials and Design should contain elements of discovery and surprise, as they often contribute new insights into the architecture and function of matter.