A Theoretical Examination of Diffusive Molecular Dynamics

Gideon Simpson, Mitchell Luskin, David J. Srolovitz

Disconnection-Mediated Migration of Interfaces in Microstructures: I. continuum model

Jian Han, David J. Srolovitz, Marco Salvalaglio

Dynamics of Small Solid Particles on Substrates of Arbitrary Topography

Quan Zhao, Wei Jiang, Yan Wang +3

Solid-state dewetting on curved substrates

Wei Jiang, Yan Wang, David J. Srolovitz +1

A Prompt-Engineered Large Language Model, Deep Learning Workflow for Materials Classification

Siyu Liu, Tongqi Wen, A. S. L. Subrahmanyam Pattamatta +1

Why Grain Growth is Not Curvature Flow

Caihao Qiu, David J. Srolovitz, Gregory S. Rohrer +2

Triple junction drag effects during topological changes in the evolution of polycrystalline microstructures

Quan Zhao, Wei Jiang, David J. Srolovitz +1

Apparent hysteresis in a driven system with self-organized drag

Mikko Haataja, David J. Srolovitz, Yannis G. Kevrekidis

First-principles calculation of the thermodynamics of In$_x$Ga$_{1-x}$N alloys: Effect of lattice vibrations

Chee Kwan Gan, Yuan Ping Feng, David J. Srolovitz

Disconnection-Mediated Migration of Interfaces in Microstructures: II. diffuse interface simulations

Marco Salvalaglio, David J. Srolovitz, Jian Han

Statistical Topology of Perturbed Two-Dimensional Lattices

Hannes Leipold, Emanuel A. Lazar, Kenneth A. Brakke +1

On the Temperature Dependence of Grain Boundary Mobility

Kongtao Chen, Jian Han, David J. Srolovitz

Hot-electron-injection-induced symmetry breaking in bilayer MoS$_2$ probed by second-harmonic generation

Zhizi Guan, Zhiwei Peng, David J. Srolovitz +2

An Extendable Cloud-Native Alloy Property Explorer

Zhuoyuan Li, Tongqi Wen, Yuzhi Zhang +8

Interface Faceting-Defaceting Mediated by Disconnections

Caihao Qiu, Marco Salvalaglio, David J. Srolovitz +1

Finite-temperature screw dislocation core structures and dynamics in $α$-titanium

Anwen Liu, Tongqi Wen, Jian Han +1

Large Language Models for Material Property Predictions: elastic constant tensor prediction and materials design

Siyu Liu, Tongqi Wen, Beilin Ye +2

Depletion layer-induced size effects in ferroelectric thin films: A Ginzburg-Landau model study

Nathaniel Ng, Rajeev Ahluwalia, David J. Srolovitz

Electron hopping induced phonon pumping in opto-mechanical molecular nanocavities

Yu Bai, Ilya Razdolski, Zhizi Guan +5

A "Magnetic" Machine Learning Interatomic Potential for Nickel

Xiaoguo Gong, Zhuoyuan Li, A. S. L. Subrahmanyam Pattamatta +2

Solid-State Dewetting and Island Morphologies in Strongly Anisotropic Materials

Wei Jiang, Yan Wang, Quan Zhao +2

Point defect dynamics in bcc metals

Joerg Rottler, David J. Srolovitz, Roberto Car

Distribution of Topological Types in Grain-Growth Microstructures

Emanuel A. Lazar, Jeremy K. Mason, Robert D. MacPherson +1

Nonlinear geometric effects in mechanical bistable morphing structures

Zi Chen, Qiaohang Guo, Carmel Majidi +3

Grain boundary triple junction dynamics: a continuum disconnection model

Chaozhen Wei, Luchan Zhang, Jian Han +2

Size Effects in Ferroelectric Thin Films: The Role of 180 degree domains

Rajeev Ahluwalia, David J. Srolovitz

Power-law scaling for solid-state dewetting of thin films: an Onsager variational approach

Wei Jiang, Xianmin Xu, Weizhu Bao +1

Machine learning determination of atomic dynamics at grain boundaries

Tristan A. Sharp, Spencer L. Thomas, Ekin D. Cubuk +3

Flaw-driven Failure in Nanostructures

X. Wendy Gu, Zhaoxuan Wu, Yong-Wei Zhang +2

Strongly Non-Arrhenius Self-Interstitial Diffusion in Vanadium

Luis A. Zepeda-Ruiz, Joerg Rottler, Seungwu Han +3

Disconnection Flow-Mediated Grain Rotation

Caihao Qiu, Marco Salvalaglio, David J. Srolovitz +1

Classical and Machine Learning Interatomic Potentials for BCC Vanadium

Rui Wang, Xiaoxiao Ma, Linfeng Zhang +4

Continuum Elasticity Theory Approach for Spontaneous Bending and Twisting of Ribbons Induced by Mechanical Anisotropy

Zi Chen, Carmel Majidi, David J. Srolovitz +1

Grain boundary metastability controls irradiation resistance in nanocrystalline metals

Osman El-Atwani, Annie K. Barnett, Enrique Martinez +13

Anomalous Diffusion along Metal/Ceramic Interfaces

Aakash Kumar, Hagit Barda, Leonid Klinger +4

Molecular dynamics simulation of Ga penetration along Al grain boundaries under a constant strain rate condition

Ho-Seok Nam, David J. Srolovitz

The Taming of the Screw: Dislocation Cores in BCC Metals and Alloys

Rui Wang, Lingyu Zhu, Subrahmanyam Pattamatta +2

Grain Boundary Motion Exhibits the Dynamics of Glass-Forming Liquids

Hao Zhang, David J. Srolovitz, Jack F. Douglas* +1

Coherent and semicoherent $α$/$β$ interfaces in titanium: structure, thermodynamics, migration

Siqi Wang, Tongqi Wen, Jian Han +1

Grain-Boundary Kinetics: A Unified Approach

Jian Han, Spencer L. Thomas, David J. Srolovitz

A Topological Framework for Local Structure Analysis in Condensed Matter

Emanuel A. Lazar, Jian Han, David J. Srolovitz

Grain-boundary grooving and agglomeration of alloy thin films with a slow-diffusing species

Mathieu Bouville, Dongzhi Chi, David J. Srolovitz

Application of Rigorous Interface Boundary Conditions in Mesoscale Plasticity Simulations

Jinxin Yu, Alfonso H. W. Ngan, David J. Srolovitz +1

A Multi-agent Framework for Physical Laws Discovery

Bo Hu, Siyu Liu, Beilin Ye +6

Geometric and topological properties of the canonical grain growth microstructure

Jeremy K. Mason, Emanuel A. Lazar, Robert D. MacPherson +1

MatTools: Benchmarking Large Language Models for Materials Science Tools

Siyu Liu, Bo Hu, Beilin Ye +3

Stable Equilibria of Anisotropic Particles on Substrates: a Generalized Winterbottom Construction

Weizhu Bao, Wei Jiang, David J. Srolovitz +1

Active Learning for Conditional Inverse Design with Crystal Generation and Foundation Atomic Models

Zhuoyuan Li, Siyu Liu, Beilin Ye +2

Molecular Dynamics Simulation of Ga Penetration along Sigma 5 Symmetric Tilt Grain Boundaries in an Al Bicrystal

Ho-Seok Nam, David J. Srolovitz

Strain-Enabled Giant Second-Order Susceptibility in Monolayer WSe$_2$

Zhizi Guan, Yunkun Xu, Junwen Li +3

A Continuum Multi-Disconnection-Mode Model for Grain Boundary Migration

Chaozhen Wei, Spencer L. Thomas, Jian Han +2

A Generalized Frank-Bilby Equation for Interfaces in Crystalline Materials

Dongsong Tao, Luchan Zhang, David J. Srolovitz +2

The authors derive a generalized Frank‑Bilby equation that incorporates both dislocation and step components of interfacial defects (disconnections) and demonstrate its use for mod…

First-principles study of wurtzite InN$(0001)$ and $(000{\bar 1})$ surfaces

Chee Kwan Gan, David J. Srolovitz

Accurate Measurement of the Cleavage Energy of Graphite

Wen Wang, Shuyang Dai, Xide Li +3

First-principles study of graphene edge properties and flake shapes

Chee Kwan Gan, David J. Srolovitz

Complete topology of cells, grains, and bubbles in three-dimensional microstructures

Emanuel A. Lazar, Jeremy K. Mason, Robert D. MacPherson +1

Shear-Coupled Grain Growth Statistics

Caihao Qiu, David J. Srolovitz, Gregory S. Rohrer +2

Atomistic Structure of Transient Switching States in Ferroelectric AlScN

Jiawei Huang, Jinyang Li, Xinyue Guo +5

Deep Potentials for Materials Science

Tongqi Wen, Linfeng Zhang, Han Wang +2

Electron-Beam Driven Relaxation Oscillations in Ferroelectric Nanodisks

Nathaniel Ng, Rajeev Ahluwalia, Ashok Kumar +3

Manipulating Ferroelectric Domains in Nanostructures Under Electron Beams

Rajeev Ahluwalia, Nathaniel Ng, Alina Schilling +5

Mesoscale Description of Interface-Mediated Plasticity

Jinxin Yu, Alfonso H. W. Ngan, David J. Srolovitz +1

Grain-Boundary Topological Phase Transitions

Kongtao Chen, David J. Srolovitz, Jian Han

Atomistic Machine Learning with Irreducible Cartesian Natural Tensors

Qun Chen, A. S. L. Subrahmanyam Pattamatta, Boyu Wang +2

Disconnection-Mediated Twin/Twin-Junction Migration in FCC metals

Mingjie Xu, Kongtao Chen, Fan Cao +7

Grain Boundary Shear Coupling is Not a Grain Boundary Property

Kongtao Chen, Jian Han, Spencer L. Thomas +1

Statistical Topology of Three-Dimensional Poisson-Voronoi Cells and Cell Boundary Networks

Emanuel A. Lazar, Jeremy K. Mason, Robert D. MacPherson +1

Atomistic modelling of all dislocations and twins in HCP and BCC Ti

Tongqi Wen, Anwen Liu, Rui Wang +5

Pyramidal structural defects in erbium silicide thin films

Eu Jin Tan, Mathieu Bouville, Dong Zhi Chi +5