The substitutional solute atom induced local lattice distortion (LLD) in dilute metal solid solution was believed to be uniform that may even be modeled by using soap bubble raft. Contrary to this conventional picture, we report in this manuscript that the Mo induced LLD in dilute Ti-Mo solid solution is highly non-uniform as evidenced by our first principles calculations. The non-uniform LLD is ascribed to the Jahn-Teller splitting of the degenerated d states of Mo atom. We propose that the substitutional solid solutions with non-uniform LLD should satisfy two conditions. With which, the solid-solutions suffering from non-uniform LLD are predicted. The non-uniform LLD is expected to result in non-spherical stress field around the solute atom, and, therefore, challenges the application of classical solid solution hardening model to this kind of solid solutions.
Impact of interstitial carbon on local lattice distortions in CoCrFeMnNi high-entropy alloys
Helmholtz-Zentrum Berlin für Materialien und Energie (HZB)（柏林亥姆霍兹材料能源中心）；Institute of Solid State Physics, University of Latvia（拉脱维亚大学固体物理研究所）；Department of Metallurgical and Materials Engineering, Indian Institute of Technology Patna（巴特那印度理工学院冶金与材料工程系）；Deutsches Elektronen-Synchrotron DESY（德国电子同步辐射中心）；Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum（鲁尔大学波鸿跨学科先进材料模拟中心）；Department of Computational Materials Design, Max-Planck-Institute for Sustainable Materials（马普可持续材料研究所计算材料设计系）；Institute for Materials Science, University of Stuttgart（斯图加特大学材料科学研究所）；Institute of Materials Physics, University of Münster（明斯特大学材料物理研究所）
Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
非常规超导体中的电子结构是理解动量相关对相互作用和由此产生的超导能隙函数的关键。在铁基硫族化合物超导体中，电子色散、能隙结构和配对机制对$k_z$依赖性的重要性一直存在争议。在这里，我们提出了一个详细的调查的范德华相互作用FeSe和它的相互作用与磁无序和真实的空间结构特性。使用密度泛函理论，我们表明，他们需要考虑到调查后的三维效果，包括非平凡的拓扑结构，FeSe $_{1-x}$ Te $_x$和FeSe $_{1-x}$ S $_x$系统。此外，顺磁（PM）无序的影响被认为是在自旋空间平均的方法。我们的计算表明，PM放松的结构支持的图片不同的竞争有序的磁态在磁制度，产生磁挫折。
