Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a dislocation core, H experiences the largest possible distortion in alpha-Pd. Ab initio density-functional theory computes the potential energy for a hydrogen in an octahedral site in alpha-Pd and in a trap site at the core of a partial of an edge dislocation. The Pd partial dislocation core changes the environment for H, distorting the H-Pd bonding which changes the local potential, vibrational spectra, and inelastic form factor for an isolated H atom. The decrease in excitation energy is consistent with experiments, and the calculations predict distortions to the H wavefunction.
Implications of an analysis of the shear transformation of a zone of an oblate spheroid for dislocation theory, grain boundary sliding and superplasticity
Indian Institute of Technology Kanpur（坎普尔印度理工学院）；Anna University（安娜大学）
Nanoscale Thermal Imaging of Dislocation-Mediated Heat Transport
International Center for Quantum Materials and Electron Microscopy Laboratory, School of Physics, Peking University（北京大学物理学院量子材料国际中心与电子显微镜实验室）；Academy for Advanced Interdisciplinary Studies, Peking University（北京大学前沿交叉学科研究院）；Tsientang Institute for Advanced Study, Zhejiang（浙江谦塘高等研究院）；Interdisciplinary Institute of Light-Element Quantum Materials and Research Center for Light-Element Advanced Materials, Peking University（北京大学轻元素量子材料跨学科研究所与轻元素先进材料研究中心）；Collaborative Innovation Center of Quantum Matter（量子物质协同创新中心）
New Physics of the $30^\circ$ Partial Dislocation in Silicon Revealed through {\em Ab Initio} Calculation
基于{ \em ab initio}计算，我们提出了硅中30 $^\circ$部分位错的基本激发的新结构.这种孤子具有一种罕见的结构，在位错核附近有一个五配位原子。这种缺陷的独特的电子结构是一致的，迄今为止神秘的热稳定R中心的塑性变形硅的电子自旋共振签名。我们首次用{ \em ab initio}方法确定了孤子的自由能，这也与实验结果一致.这一发现表明，实验测定孤子密度的可能性，这是理解材料塑性流动的一个关键缺陷。
Non-equilibrium Effects in Vibrational Modes Pumped by Inelastic Tunneling
State Key Laboratory of Micro-nano Engineering Science, Tsung-Dao Lee Institute & School of Physics and Astronomy, Shanghai Jiao Tong University（上海交通大学物理与天文学院、李政道研究所微纳工程科学国家重点实验室）；SUPA, School of Physics and Astronomy, University of St Andrews（圣安德鲁斯大学物理与天文学院）；Department of Physics, King’s College London（伦敦国王学院物理系）；Max Planck Institute for Chemical Physics of Solids（马克斯·普朗克固体化学物理研究所）；Physikalisches Institut, Universität Bonn（波恩大学物理研究所）
Electric field dependent structural and vibrational properties of the Si(100)-H(2 \times 1) surface and its implications for STM induced hydrogen desorption
