相关论文: Accelerating material melting temperature predicti…
Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K)…
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…
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
We develop a new algorithm to estimate the temperature of a nonneutral plasma in a Penning-Malmberg trap. The algorithm analyzes data obtained by slowly lowering a voltage that confines one end of the plasma and collecting escaping charges,…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
The emerging demand for advanced structural and biological materials calls for novel modeling tools that can rapidly yield high-fidelity estimation on materials properties in design cycles. Lattice spring model (LSM), a coarse-grained…
In this study, we demonstrate how the incorporation of appropriate feature engineering together with the selection of a Machine Learning (ML) algorithm that best suits the available dataset, leads to the development of a predictive model…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
LAMMPS is a widely popular classical Molecular Dynamics package. It was designed for materials modeling but it is well prepared for simulations in Soft Matter. The use packages like LAMMPS has advantages and disadvantages. The main…
Finite temperature calculations, based on ab initio molecular dynamics (AIMD) simulations, are a powerful tool able to predict material properties that cannot be deduced from ground state calculations. However, the high computational cost…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
In this work, we have developed a multiscale computational algorithm to couple finite element method with an open source molecular dynamics code --- the Large scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) --- to perform…
Materials with higher operating temperatures than today's state of the art can improve system performance in several applications and enable new technologies. Under most scenarios, a protective oxide scale with high melting temperatures and…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
Machine learning (ML) has emerged as a powerful tool for accelerating the computational design and production of materials. In materials science, ML has primarily supported large-scale discovery of novel compounds using first-principles…
Accurate temperature estimation of pouch cells with indirect liquid cooling is essential for optimizing battery thermal management systems for transportation electrification. However, it is challenging due to the computational expense of…
While machine learning (ML) in experimental research has demonstrated impressive predictive capabilities, inductive reasoning and knowledge extraction remain elusive tasks, in part because of the difficulty extracting fungible knowledge…