相关论文: Accelerating material melting temperature predicti…

We present an advanced scanning probe microscopy system enhanced with artificial intelligence (AI-SPM) designed for self-driving atomic-scale measurements. This system expertly identifies and manipulates atomic positions with high…

We use machine learning models to predict ion density and electron temperature from visible emission spectra, in a high energy density pulsed-power-driven aluminum plasma, generated by an exploding wire array. Radiation transport…

The spark plasma sintering (SPS) process, a key technology for advanced material manufacturing, demands accurate and efficient simulation tools to capture the complex electro-thermal-mechanical interactions inherent in powder materials.…

We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables…

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,…

The operation of machine tools often demands a highly accurate knowledge of the tool center point's (TCP) position. The displacement of the TCP over time can be inferred from thermal models, which comprise a set of geometrically coupled…

Historically, materials discovery has been driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and…

We consider the thermal softening of crystals due to anharmonicity. Self-consistent methods find a maximum temperature for a stable crystal, which gives an upper bound to the melting temperature. Previous workers have shown that the…

Modern problems in astronomical Bayesian inference require efficient methods for sampling from complex, high-dimensional, often multi-modal probability distributions. Most popular methods, such as Markov chain Monte Carlo sampling, perform…

We introduce an algorithm to systematically improve the efficiency of parallel tempering Monte Carlo simulations by optimizing the simulated temperature set. Our approach is closely related to a recently introduced adaptive algorithm that…

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…

Accurate long-horizon prediction of spatiotemporal fields on complex geometries is a fundamental challenge in scientific machine learning, with applications such as additive manufacturing where temperature histories govern defect formation…

Mantle convection simulations are an essential tool for understanding how rocky planets evolve. However, the poorly known input parameters to these simulations, the non-linear dependence of transport properties on pressure and temperature,…

The temperature equilibration rate in dense hydrogen (for both T_{i}>T_{e} and T_i<T_e) has been calculated with molecular dynamics simulations for temperatures between 10 and 600 eV and densities between 10^{20}/cc to 10^{24}/cc. Careful…

Decades accumulation of theory simulations lead to boom in material database, which combined with machine learning methods has been a valuable driver for the data-intensive material discovery, i.e., the fourth research paradigm. However,…

The key challenge in multispectral radiation thermometry is accurately measuring emissivity. Traditional constrained optimization methods often fail to meet practical requirements in terms of precision, efficiency, and noise resistance.…

Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…

We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned interatomic potentials. Building on the anharmonic lattice…

Machine learning interatomic potentials (MLIPs) are often trained with on-the-fly active learning, where sampled configurations from atomistic simulations are added to the training set. However, this approach is limited by the high…

The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…