The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of the electronic contribution to the entropy suggest a path to ground transport properties in alloy equilibrium thermodynamics. Fe-Ni represents an interesting test-case because it exhibits an intricate electronic structure, order-disorder transformations, and a large solid-solution region where equilibrium data can be obtained. Using cluster modeling, the electronic contribution to the entropy can be inferred from high-temperature thermodynamic data. Electronic transport property measurements can be used to independently evaluate the electronic contribution to the entropy. Reconciling these two approaches at high temperature supports this method to study electronic structure for metal alloys.
Machine learning via artificial neural networks coupled with density functional theory and experiments for thermodynamic optimization of high-entropy alloys for hydrogen storage at room temperature
WPI, International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University（九州大学）；Department of Automotive Science, Graduate School of Integrated Frontier Sciences, Kyushu University（九州大学）；Institute for Materials Science, University of Stuttgart（斯图加特大学）
Machine learning to explore high-entropy alloys with desired enthalpy for room-temperature hydrogen storage: Prediction of density functional theory and experimental data
Room temperature intrinsic anomalous Hall effect in disordered half-metallic ferromagnetic quaternary Heusler alloy CoRuFeSi
National Institute of Technology Andhra Pradesh（安得拉邦国立技术学院）；Indian Institute of Technology Hyderabad（海德拉巴印度理工学院）；Institute of Low Temperature and Structure Research, Polish Academy of Sciences（波兰科学院低温结构研究所）；Indian Institute of Technology Kanpur（坎普尔印度理工学院）；UGC-DAE Consortium for Scientific Research, Kolkata Centre（UGC-DAE科学研究中心加尔各答中心）
Thermodynamics of vacancies in concentrated solid solutions: From dilute Ni-alloys to the Cantor system
采用巨正则Monte-Carlo（MC）方法研究了（CoCrFeMn）$_{1-x_\mathrm{Ni}}$ Ni $_{x_\mathrm{Ni}}$系列合金在有限温度下的空位浓度.从经典的原子间势计算的空位形成能，并表现出由于不同的化学环境的空出的网站的分布。在稀合金中，这种分布具有多个离散峰，而浓合金表现出单峰分布，因为存在具有相似空位形成能的许多不同化学环境。MC模拟使用一个数值有效的键计数模型证实，空位浓度，即使在集中的合金可以计算由所建立的麦克斯韦-玻尔兹曼方程加权给定的形成能的分布。计算了（CoCrFeMn）$_{x_\mathrm{Ni}}$ Ni $_{1-x_\mathrm{Ni}}$中空位浓度随Ni含量的变化，证明了热力学模型与巨正则蒙特卡罗模拟结果的良好一致性。
本文采用电子结构计算和原子自旋动力学模拟相结合的方法研究了Fe-Ni、Co-Ni和Fe-Co无规合金的自旋刚度、居里温度和磁振子谱。无序的影响进行了详细的研究，通过使用大的超细胞与随机原子排列。研究发现，无序对磁振子谱的影响因系统而异。具体而言，与Fe-Co合金相比，其在Fe-Ni合金中更明显。特别是在室温下坡莫合金（Fe $_{20}$ Ni $_{80}$）中的磁振子谱在大的能区间内是相当弥散的，而在Fe $_{75}$ Co $_{25}$中则形成尖锐的分支。从技术观点来看，Fe-Co合金是非常令人感兴趣的，这是由于高居里温度和非常低的计算吉尔伯特阻尼（$\sim$ 0.0007，在室温下Co浓度约为20- 30%）的组合。
First-principles calculations of the thermodynamic factor of multicomponent alloys
Laboratory of materials design and simulation (MADES), Institute of Materials, École Polytechnique Fédérale de Lausanne（洛桑联邦理工学院材料研究所材料设计与模拟实验室）；Materials department, University of California, Santa Barbara（加州大学圣巴巴拉分校材料系）
Realizing record-high transverse thermoelectric figure of merit at room temperature in artificially tilted multilayers based on high power factor NiFe alloy
National Institute for Materials Science（物质材料研究机构）；University of Tsukuba（筑波大学）；The University of Tokyo（东京大学）；Resonac Corporation（瑞萨科株式会社）
Cracking the case: fluctuations enhance ductility in refractory alloys
École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）；Laboratory of materials design and simulation (MADES), Institute of Materials, École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院材料研究所材料设计与模拟实验室）；National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院新型材料计算设计与发现国家中心）；EMPA - Swiss Federal Laboratories for Materials Science and Technology（瑞士联邦材料科学与技术研究院）；Laboratory for Multiscale Modeling in Mechanics (LAMMM), Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院机械工程学院多尺度力学建模实验室）；School of Engineering, Brown University, Providence, RI 02906 USA（布朗大学工程学院）
Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: structural, electronic, mechanical, and thermodynamics properties
University of Cross River State（克罗斯河州立大学）；National Technical University “Kharkiv Polytechnic Institute”（哈尔科夫国立理工大学）；Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine（乌克兰国家科学院低温物理与工程维尔金研究所）
High-Entropy Hydrides for Fast and Reversible Hydrogen Storage at Room Temperature: Binding-Energy Engineering via First-Principles Calculations and Experiments
Statistical Thermodynamics and Ordering Kinetics of D019-Type Phase: Application of the Models for H.C.P.-Ti-Al Alloy
采用自洽场近似、静态浓度波近似和Onsager型动力学方程，建立了D 019相原子有序化的统计热力学和动力学描述，并应用于h. c. p. - Ti-Al合金有序-无序相变模型描述了h. c. p.固溶体向D 019相的相变。原子间相互作用参数估计的两个近似：一个假设温度无关的原子间相互作用参数，而另一个包括温度依赖的Ti-Al合金的交换能。部分Ti-Al相图（共存的有序相和无序相的平衡成分）的评估为这两种情况。分析了D 019型长程序（LRO）参量的时间依赖关系。的曲线（显示的LRO参数的演变）数值得到的温度无关的相互作用能和温度相关的。原子间相互作用能的温度依赖性加速了LRO弛豫，并减小了瞬时和平衡LRO参数随温度变化的值的扩散。热力学-热力学和动力学结果表明，在高温下，非化学计量比（其中合金组分的原子分数大于0.25）的平衡LRO参数可以高于化学计量比。实验相图证实了h. c. p.的预测（有序或无序）状态。钛铝合金
Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z =Al,Si) using first principles calculations
Stabilization of Martensite and Austenite Phases and Realization of Two-way Martensitic Transition in Co-Ni-Ga Ferromagnetic Shape Memory Alloy Nanoparticles
