实验和模拟均已证实辐照钨中存在<100>位错。要研究更高尺度下的微观结构演化，了解这些缺陷的性质和行为至关重要。我们利用包含230个碰撞级联的分子动力学（MD）数据库，采用三种不同的原子间势，研究了其中形成的各类<100>位错的热稳定性及转变机制。对于在MD可轻松达到的100纳秒时间尺度内发生转变的各类缺陷，我们计算了<100>位错向更稳定的<111>位错转变的能量。<100>位错的稳定性随尺寸增大而提升，但这一趋势并非严格成立。造成不规则性的原因在于内部构型的多个方面，例如：（i）缺陷内部<100>取向挤列子的排列；（ii）缺陷边缘非<100>挤列子的存在与排列。我们展示了典型的转变路径，并讨论了缺陷构型中不稳定性的来源。我们还探讨了不同原子间势下发现的稳定性异同。理解转变机制和内部形貌有助于深入认识<100>位错的稳定性，对Kinetic Monte Carlo（KMC，动力学蒙特卡洛）等更高尺度模型具有参考价值。
英文摘要：
Experiments and simulations both have verified the presence of <100> dislocations in irradiated W. It is essential to know the properties and behavior of these defects to study the evolution of microstructures at higher scales. We study the thermal stability and transition mechanism of various <100> dislocations formed in a molecular dynamics (MD) database of 230 collision cascades using three different interatomic potentials. The energy of transition of <100> dislocations to more stable <111> dislocations is calculated for various defects that transition within the 100 nanosecond time scale readily accessible to MD. The stability of <100> dislocations increases with size, but the trend is not strict. The reasons for irregularities are the aspects of internal configuration such as (i) the arrangement of <100> directed crowdions within the defect, (ii) the presence and arrangement of non-<100> crowdions on the fringes of the defect. We show the typical pathways of transitions and discuss the sources of instability in the defect configurations. We also discuss the similarities and differences in stability found across different interatomic potentials. Understanding transition mechanisms and internal morphology gives insights into the stability of <100> dislocations, useful in higher scale models such as Kinetic Monte Carlo (KMC).
Dislocation-Driven Nucleation Type Switching Across Repeated Ultrafast Magnetostructural Phase Transition
CEITEC BUT, Brno University of Technology（布尔诺理工大学 CEITEC 中心）；Institute of Physics (IPHYS), Laboratory for Ultrafast Microscopy and Electron Scattering (LUMES), École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院物理研究所超快显微镜与电子散射实验室）；Institute of Physical Engineering, Brno University of Technology（布尔诺理工大学物理工程学院）；Università degli Studi di Milano-Bicocca（米兰比可卡大学）
Diamond crystal with Y-defects: spectroscopy and transmission electron microscopy
Frumkin Institute of physical chemistry and electrochemistry RAS（俄罗斯科学院弗鲁姆金物理化学与电化学研究所）；Saint Petersburg mining university（圣彼得堡矿业大学）；Shubnikov Institute of Crystallography, Kurchatov Complex of Crystallography and Photonics, National Research Centre "Kurchatov Institute,"（库尔恰托夫国家研究中心库尔恰托夫晶体学与光子学综合体内的舒布尼科夫晶体学研究所）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Zavaritsky Institute of Geology and Geochemistry UB RAS（俄罗斯联邦科学院乌拉尔分支扎瓦茨基地质与地球化学研究所）
Unsupervised Machine-Learning Pipeline for Data-Driven Defect Detection and Characterisation: Application to Displacement Cascades
Univ. Lille, CNRS, INRAE, Centrale Lille, UMR 8207 - UMET - Unité Matériaux et Transformations（里尔大学，国家科学研究中心，法国国家农业研究科学与技术研究院，里尔中央理工大学，UMET单位）；EM2VM, Joint laboratory Study and Modelling of the Microstructure for Ageing of Materials（EM2VM联合实验室，微结构老化材料研究与建模联合实验室）；Univ. Lille, CNRS, UMR 8523 – PhLAM – Physique des Lasers Atomes et Molécules（里尔大学，国家科学研究中心，PhLAM单位）
