David J. Srolovitz
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View article: Grain boundary metastability controls irradiation resistance in nanocrystalline metals
Grain boundary metastability controls irradiation resistance in nanocrystalline metals Open
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that a GB’s efficiency as a sink is defined solely by its character before irradiation, recent evidence conclusi…
View article: Atomistic Machine Learning with Cartesian Natural Tensors
Atomistic Machine Learning with Cartesian Natural Tensors Open
Atomistic machine learning (ML) is a transformative tool for accurate and efficient investigation of material behavior at the atomic scale. While such models have been constructed within Cartesian space to harness geometric information and…
View article: Why grain growth is not curvature flow
Why grain growth is not curvature flow Open
Grain growth in polycrystals is traditionally considered a capillarity-driven process, where grain boundaries (GBs) migrate toward their centers of curvature (i.e., mean curvature flow) with a velocity proportional to the local curvature (…
View article: Why grain growth is not curvature flow
Why grain growth is not curvature flow Open
Grain growth in polycrystals is traditionally considered a capillarity-driven process, where grain boundaries (GBs) migrate toward their centers of curvature (i.e., mean curvature flow) with a velocity proportional to the local curvature (…
View article: APEX: an automated cloud-native material property explorer
APEX: an automated cloud-native material property explorer Open
The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of…
View article: Hot-electron-injection-induced symmetry breaking in bilayer MoS$_2$ probed by second-harmonic generation
Hot-electron-injection-induced symmetry breaking in bilayer MoS$_2$ probed by second-harmonic generation Open
Symmetry governs the selection rules of light-matter interactions in crystalline materials, making symmetry manipulation a powerful tool for tuning their optical properties. Here, we demonstrate that the hot-electron injection from a plasm…
View article: Active Learning for Conditional Inverse Design with Crystal Generation and Foundation Atomic Models
Active Learning for Conditional Inverse Design with Crystal Generation and Foundation Atomic Models Open
Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted properti…
View article: Electron hopping induced phonon pumping in opto-mechanical molecular nanocavities
Electron hopping induced phonon pumping in opto-mechanical molecular nanocavities Open
Plasmonic molecular nanojunctions exhibit opto-mechanical coupling at the nanoscale, enabling intertwined optical, vibrational and electronic phenomena. Here, we demonstrate plasmon-mediated phonon pumping, driven by inelastic electron hop…
View article: Large language models for material property predictions: elastic constant tensor prediction and materials design
Large language models for material property predictions: elastic constant tensor prediction and materials design Open
A multifunctional LLM for predicting finite temperature elastic constant tensor, RAG-enhanced prediction, and inverse material design.
View article: Large Language Models for Material Property Predictions: elastic constant tensor prediction and materials design
Large Language Models for Material Property Predictions: elastic constant tensor prediction and materials design Open
Efficient and accurate prediction of material properties is critical for advancing materials design and applications. The rapid-evolution of large language models (LLMs) presents a new opportunity for material property predictions, complem…
View article: Dynamics of Small Solid Particles on Substrates of Arbitrary Topography
Dynamics of Small Solid Particles on Substrates of Arbitrary Topography Open
We study the dynamics of a small solid particle arising from the dewetting of a thin film on a curved substrate driven by capillarity, where mass transport is controlled by surface diffusion. We consider the case when the size of the depos…
View article: Kinetic and Equilibrium Shapes of Cylindrical Grain Boundaries
Kinetic and Equilibrium Shapes of Cylindrical Grain Boundaries Open
In this work, we investigate the shape evolution of rotated, embedded, initially cylindrical grains (with [001] cylinder axis) in Ni under an applied synthetic driving force via molecular dynamics simulations and a continuum, disconnection…
View article: An accurate and transferable machine learning interatomic potential for nickel
An accurate and transferable machine learning interatomic potential for nickel Open
Nickel (Ni) is a magnetic transition metal with two allotropic phases, stable face-centered cubic (FCC) and metastable hexagonal close-packed (HCP), widely used in structural applications. Magnetism affects many mechanical and defect prope…
View article: Modified tight-binding model for strain effects in monolayer transition metal dichalcogenides
Modified tight-binding model for strain effects in monolayer transition metal dichalcogenides Open
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have emerged as a materials paradigm for realizing next-generation on-chip electronic and optoelectronic devices. Strain engineering is actively pursued to tune the electronic p…
View article: An Extendable Cloud-Native Alloy Property Explorer
An Extendable Cloud-Native Alloy Property Explorer Open
The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design. This depends on the availability of…
View article: Grain boundary metastability controls irradiation resistance in nanocrystalline metals
Grain boundary metastability controls irradiation resistance in nanocrystalline metals Open
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent evide…
View article: Scaling laws for lattice distortions: Application to high entropy alloys
Scaling laws for lattice distortions: Application to high entropy alloys Open
Lattice distortions are intrinsic features of all solid solution alloys associated with varying atomic radii; this phenomenon facilitates the formation of single-phase solid solutions. Using high-entropy alloys (HEAs), as an example, we in…
View article: Electric field induced out-of-plane second-order optical nonlinearity in monolayer transition metal dichalcogenides
Electric field induced out-of-plane second-order optical nonlinearity in monolayer transition metal dichalcogenides Open
Second-order nonlinear optical effects in monolayer transition-metal dichalcogenides (ML TMDCs) have attracted significant attention; these are almost exclusively associated with their in-plane second-order nonlinear susceptibility arising…
View article: Manipulating the electrical properties of conductive substoichiometric titanium oxides
Manipulating the electrical properties of conductive substoichiometric titanium oxides Open
Conducting metal oxides offer many advantages for novel electronics applications, including sensors, fuel cells, piezoelectric devices, and microelectronic circuits, due to their conductivity, hardness, and chemically inert surfaces. In pa…
View article: Application of rigorous interface boundary conditions in mesoscale plasticity simulations
Application of rigorous interface boundary conditions in mesoscale plasticity simulations Open
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical proper…
View article: A Prompt-Engineered Large Language Model, Deep Learning Workflow for Materials Classification
A Prompt-Engineered Large Language Model, Deep Learning Workflow for Materials Classification Open
Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive material…