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A Spectral Neighbor Analysis (SNAP) machine learning interatomic potential (MLIP) has been developed for simulations of carbon at extreme pressures (up to 5 TPa) and temperatures (up to 20,000 K). This was achieved using a large database of…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt-growth dynamics and fine-scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively…
Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic…
Electrochemical processes play a crucial role in energy storage and conversion systems, yet their computational modeling remains a significant challenge. Accurately incorporating the effects of electric potential has been a central focus in…
Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to…
Machine learning interatomic potentials (MLPs) are a promising technique for atomic modeling. While high accuracy and small errors are widely reported for MLPs, an open concern is whether MLPs can accurately reproduce atomistic dynamics and…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
Neutron irradiation produces, within a few picoseconds, displacement cascades that are sequences of atomic collisions generating point and extended defects which subsequently affects the long-term evolution of materials. The diversity of…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
Accurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed for extensive trajectory sampling. Here,…