This work develops a unified framework for inferring, representing, and statistically characterizing an anisotropic strength surface directly from molecular dynamics data. Large-scale tensile loading simulations are used to generate failure data across all principal stress ratios and loading orientations, facilitated by a data-driven mapping between imposed strain-rate tensors and resulting stresses. The orientation-dependent strength surface is then represented using a constrained parametric formulation in which the surface parameters vary smoothly with loading angle through a low-dimensional functional encoding. To deploy the framework, we specifically consider the case of monocrystalline graphene, which is a prototypical two-dimensional material that has been extensively characterized, both experimentally and computationally, in the literature. For defective graphene, multiple random realizations of vacancy defect distributions are used to construct a stochastic ensemble of angular strength surfaces. Because each anisotropic strength surface requires substantial atomistic sampling to construct, the resulting ensemble is inherently limited in size, motivating the use of compact encoding, dimensionality reduction, and probabilistic modeling to characterize strength variability. Dimensionality reduction via Principal Component Analysis reveals a condensed latent representation of the fitted, encoded surfaces, where a Gaussian mixture model is employed to capture defect-induced variability, including rare outlier behaviors arising from clustered vacancy defects. Sampling from this probabilistic model enables the generation of new, physically admissible strength surfaces and the construction of confidence intervals in both parameter space and stress space. (Abstract shortened to meet arXiv limits.)
Hybrid micromagnetic and atomistic modeling of magnetization dynamics induced by engineered defects
Department of Physics and Astronomy, Uppsala University（乌普萨拉大学物理与天文系）；WISE - Wallenberg Initiative Materials Science for Sustainability, Department of Physics and Astronomy, Uppsala University（乌普萨拉大学物理与天文系瓦伦堡可持续性材料科学倡议）；PDC Center for High Performance Computing, KTH Royal Institute of Technology（瑞典皇家理工学院PDC高性能计算中心）
Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations
University of California Los Angeles（加州大学洛杉矶分校）；Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）；Universidad Politécnica de Madrid（马德里理工大学）；Max-Planck-Institut für Eisenforschung（马克斯·普朗克铁研究所）
Atomistic Insights into Cu/amorphous-Ta$_x$N Interfacial Adhesion via Machine Learning Interatomic Potentials: Effects of Stoichiometry and Interface Construction
Exploring the impact of Ti/Al on L12 nanoprecipitation and deformation behavior in CoNiFeAlTi multi-principal element alloys through atomistic simulations
An Equation of State for Anisotropic Solids under Shock Loading
本文提出了一个各向异性状态方程，用于精确地将冲击单晶和多晶合金的高压冲击Hugoniot态外推到其它热力学态。提出的状态方程代表了各向同性材料的Mie-Grüneisen状态方程的数学和物理推广，并在各向同性的极限下简化为该方程。使用各向异性非线性连续框架和应力张量的广义分解[Int. J. Plasticity \textbf{24}，140（2008）]，可以检查冲击波在任何对称的各向异性固体中沿任意方向的传播。非关联强度模型考虑了屈服面的畸变效应，可用于描述各向异性强度差异效应。数值计算结果表明，7010-T6铝合金的冲击波波形、冲击弹性限度和冲击应力水平与实验结果一致。结果进行了介绍和讨论，并概述了未来的研究。
Anisotropy of exchange stiffness based on atomic-scale magnetic properties in rare-earth permanent magnet Nd$_2$Fe$_{14}$B
本文研究了稀土永磁体Nd $_2$ Fe $_{14}$ B的交换刚度常数$\mathcal{A}$的各向异性，蒙特卡罗（MC）方法与原子自旋模型和Landau-Lifshitz-Gilbert（LLG）方程与连续磁模型。利用从头计算方法建立了$_2$ Fe $_{14}$ B的自旋模型，对模型进行了原子态MC模拟，并利用MC模拟得到的参数进行了LLG微磁学模拟.我们阐明了$\mathcal{A}$的振幅和热性质依赖于晶体中的取向，这归因于Nd原子的层状结构和Nd与Fe原子之间的弱交换耦合。我们还证实，$\mathcal{A}$的各向异性显着影响的阈值场的磁化反转（反磁化率）的脱钉过程。
Atomistic and data-driven insights into the local slip resistances in random refractory multi-principal element alloys
South China University of Technology（华南理工大学）；University of Oklahoma（俄克拉荷马大学）；Stanford University（斯坦福大学）；University of California, Santa Barbara（加利福尼亚大学圣塔芭芭拉分校）
Anisotropic Tensile Strength and Fracture Mechanism of $θ$-TaN: A Machine-Learning Potential Molecular Dynamics Study
University of Science and Technology Beijing（北京科技大学）；Beijing Computing Center Co. Ltd, Beijing Academy of Science and Technology（北京计算中心有限公司，北京科学研究院）；College of Physical Science and Technology, Bohai University（渤海大学物理科学与技术学院）
Formation of $\mathrm{L}1_2$-ordered $γ'$-$\mathrm{Ni}_3\mathrm{Al}$ precipitates in ternary Cu-Ni-Al alloys modelled using an ab initio concentration wave theory and atomistic simulations
H.H. Wills Physics Laboratory, University of Bristol（布里斯托大学）；Department of Physics, University of Warwick（华威大学物理系）；New Technologies Research Center, University of West Bohemia in Pilsen（比尔森西波希米亚大学新技术研究中心）
Understanding the anisotropic response of $β$-Ga$_2$O$_3$ to ion implantation
INESC Microsystems and Nanotechnology（微电子与纳米技术研究所）；Institute for Plasmas and Nuclear Fusion, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院等离子体与核聚变研究所）；Department of Physics, University of Helsinki（赫尔辛基大学物理系）；Department of Nuclear Science and Engineering, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院核科学与工程系）；Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿罗斯多夫亥姆霍兹中心离子束物理与材料研究所）；Centre for Nuclear Sciences and Technologies, Instituto Superior Técnico, University of Lisbon（里斯本大学高等理工学院核科学与技术中心）；i3N, Department of Physics, University of Aveiro（阿威罗大学物理系纳米科学研究所）
铋化物半导体材料和异质结构被认为是设计和实现光子、热电、光伏和自旋电子器件的有希望的候选材料。本文对强耦合GaBi $_x$ As $_{1-x}$ /GaAs多量子阱（MQW）结构的电学和光学性质进行了详细的理论研究。基于一套系统的大尺度原子紧束缚计算，我们的结果表明，合金成分的原子尺度波动的影响比阱间耦合效应更强，并在多量子阱结构的电子和光学性质中起着重要的作用。与量子阱几何参数无关，合金无序导致载流子的强约束，空穴能量的大加宽，以及基态跃迁波长的红移。偏振分辨的光学跃迁强度表现出显着的效果的混乱，其中的非均匀加宽可以超过一个数量级的多量子阱，相比之下，约三个单量子阱的因素。合金无序效应的强烈影响持续存在时，通常预期在现实的实验环境中的MQW的大小和组成的小的变化被认为是。所呈现的结果突出了连续方法的有限范围，并强调需要大规模的原子方法来设计具有基于bismide材料的新特性的定制功能的设备。
Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches
Department of Materials Design and Innovation, University at Buffalo（布法罗大学材料设计与创新系）；Department of Materials Science and Engineering, National University of Singapore（新加坡国立大学材料科学与工程系）
