Related papers: Correcting force error-induced underestimation of …
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Machine-learned potentials (MLPs) have become a popular approach of modelling interatomic interactions in atomistic simulations, but to keep the computational cost under control, a relatively short cutoff must be imposed, which put serious…
Point defects play a central role in driving the properties of materials. First-principles methods are widely used to compute defect energetics and structures, including at scale for high-throughput defect databases. However, these methods…
Reconstructing a thermal model capable of efficiently simulating the behavior of a spacecraft from sparse and localized temperature measurements remains a challenging task. To address this, we introduce a physically-constrained calibration…
Machine learning interatomic potentials (MLIPs) with broad chemical flexibility are important for atomistic simulations of compositionally complex materials such as high-entropy alloys. Here, we study two state-of-the-art MLIP frameworks,…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
Making the control of building heating systems more energy efficient is crucial for reducing global energy consumption and greenhouse gas emissions. Traditional rule-based control methods use a static, outdoor temperature-dependent heating…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aerospace engines. However, the lack of accurate interatomic…
Recent experiments provide evidence of intrinsic localized modes (ILMs) in the lattice dynamics of conventional 3D materials. Here evidence that ILMs in uranium metal enhance the thermal conductivity is presented along with speculation on…
Indoor thermal comfort immensely impacts the health and performance of occupants. Therefore, researchers and engineers have proposed numerous computational models to estimate thermal comfort (TC). Given the impetus toward energy efficiency,…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
Efficient cooling is vital for the performance and reliability of modern systems such as electronics, nuclear reactors, and industrial equipment. Jet impingement cooling is widely used for its high local heat transfer rates. Accurate…
Current phonon transport theory based on ground-state calculations has been successful in predicting thermal conductivity at room and medium temperatures but may misrepresent behavior at high temperatures. In this work, we predict the…
Kinetic models of solid thermal decomposition are traditionally used for individual fit of isothermal decomposition experimental data. However, this methodology can provide unacceptable errors in some cases. To solve this problem, a neural…
The free-energy lattice Boltzmann (LB) model is one of the major multiphase models in the LB community. The present study is focused on a class of free-energy LB models in which the divergence of thermodynamic pressure tensor or its…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a…
Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM)…