The site preference of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl is studied using a combination of first-principles supercell calculations and the statistical mechanical Wagner-Schottky model. Our key finding is that both temperature and alloy stoichiometry can strongly affect the site occupancy behavior of ternary alloying elements in L10 TiAl. We further predict that the tendency of transition metals to occupy the Al sites in TiAl increases with increasing d-electron number along a series.
Dual Role of Nb in Defect-Mediated Strength and Ductility of γ-TiAl Alloys
Institute of High-Performance Computing (IHPC), Agency for Science, Technology and Research (A∗STAR)（高性能计算研究所，科学技术研究局）；State Key Laboratory of Mechanics and Control for Aerospace Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, and Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics（航空航天结构力学与控制国家重点实验室，教育部智能纳米器件重点实验室，前沿科学研究院，南京航空航天大学）；Applied Mechanics and Structure Safety Key Laboratory of Sichuan Province, School of Mechanics and Aerospace, Southwest Jiaotong University（四川省应用力学与结构安全重点实验室，力学与航空航天学院，西南交通大学）；State Key Laboratory of Structural Analysis, Optimization and CAE Software for Industrial Equipment, Department of Engineering Mechanics, Dalian University of Technology（工业装备结构分析优化及CAE软件国家重点实验室，工程力学系，大连理工大学）；Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, The University of Osaka（机械科学与生物工程学科，工程学研究院，大阪大学）
The potentially multiferroic Aurivillius phase Bi$_5$FeTi$_3$O$_{15}$: cation site preference, electric polarization, and magnetic coupling from first principles
The site preference and magnetic properties of Zn, Sn and Zn-Sn substituted M-type strontium hexaferrite (SrFe$_{12}$O$_{19}$) have been investigated using first-principles total energy calculations based on density functional theory. The site occupancy of substituted atoms were estimated by calculating the substitution energies of different configurations. The distribution of different configurations during the annealing process at high temperature was determined using the formation probabilities of configurations to calculate magnetic properties of substituted strontium hexaferrite. We found…
Site Preferences and "Coloring Problem" in Cu-doped BiMn$_7$O$_{12}$ Quadruple Perovskite
Michigan State University（密歇根州立大学）；The Rowland Institute at Harvard, Harvard University（哈佛大学罗兰研究所）；University of British Columbia（不列颠哥伦比亚大学）；University of Michigan（密歇根大学）
Interstitials as a key ingredient for P segregation to grain boundaries in polycrystalline $α$-Fe
Montanuniversität Leoben（维也纳矿业大学）；Christian Doppler Laboratory for Knowledge-based Design of Advanced Steels, Department of Materials Science, Montanuniversität Leoben（维也纳矿业大学材料科学系先进钢知识基础设计克里斯蒂安·道普勒实验室）
Correlation Between Dopant Atom Evaporation Field and Measured Site Preference in Atom Probe Tomography
Norwegian University of Science and Technology (NTNU)（挪威科技大学）；University of Oslo（奥斯陆大学）；ETH Zurich（苏黎世联邦理工学院）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Univ Rouen Normandie, INSA Rouen Normandie, CNRS, Normandie Univ（鲁昂诺曼底大学、鲁昂诺曼底国立应用科学学院、法国国家科学研究中心、诺曼底大学）；Department of Physics, NTNU（挪威科技大学物理系）；Faculty of Physics and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen（杜伊斯堡-埃森大学物理学院与纳米集成中心（CENIDE））；Research Center Future Energy Materials and Systems, Research Alliance Ruhr（未来能源材料与系统研究中心，鲁尔研究联盟）
T2 phase site occupancies in the Cr--Si--B system: a combined synchroton-XRD/first-principles study
在密度泛函理论（DFT）范围内，通过实验和第一性原理电子结构计算，研究了Cr-Si-B系统中T2相的硼和硅占位。将具有标称组成Cr $_{0.625}$ B $_{0.175}$ Si $_{0.2}$的样品在氩气下电弧熔化，封装在石英管中并在1400 ℃下热处理96小时。然后使用扫描电子显微镜（SEM）和X射线衍射仪（XRD）与同步辐射进行分析。实验和理论计算之间获得了很好的一致性，揭示了Si优选占据结构的$4a$亚晶格，由于弱B键的存在，使网站偏好的一个关键因素，其稳定。这项工作的结果提供了重要的信息，以支持更好地描述该相在合金中的Si和B，因为T2相是已知的，出现在许多重要的过渡金属-Si-B三元系，如Nb/Mo/W/Ta/V-Si-B。
Aluminum and Gallium Distribution in the Lu3(Al5-xGax)O12:Ce Multicomponent Garnet Scintillators Investigated by the Solid-State NMR and DFT calculations
用~（27）Al和~（71）Ga MAS NMR结合单晶~（71）Ga NMR研究了混合晶体Lu_3Al_（5-x）Ga_xO_（12）中Al和Ga原子在石榴石结构中四面体和八面体位置上的分布。在实验研究的基础上，采用密度泛函理论进行了理论计算，预测了混合石榴石中Ga取代Al的趋势。实验和理论结果表明，在石榴石结构中的四面体和八面体位置上的Al和Ga的不均匀分布，具有比Al更大的离子半径的Ga强烈偏好占据石榴石结构中具有较小体积的四面体位置。在密度泛函理论的框架下，计算了所有化合物的Al和Ga核的四极耦合常数和化学位移参数，并计算了Al和Ga核的电场梯度.
Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate {\em ab initio} calculations: CO on transition metal surfaces
我们使用密度泛函理论（DFT）与广义梯度近似（GGA）和我们的第一原理外推法精确的化学吸附能{[Mason { \em et al.}，Phys. Rev. B { \bf 69}，161401 R（2004）]}来计算CO在各种过渡金属表面上对于各种吸附物密度和图案的化学吸附能。我们确定吸附物通过空间排斥，键合竞争，和基板介导的电子离域的关键因素，确定不同的金属表面和吸附物覆盖的首选化学吸附模式。我们讨论了如何平衡这些相互作用，以及在每个金属表面上的固有的吸附位点偏好，可以解释观察到的CO吸附模式在不同的覆盖范围。
