Related papers: Machine Learning for Improved Density Functional T…

Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and…

Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…

Moir\'e-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such materials faces challenges, notably the formidable…

Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…

In the surveillance and defense domain, multi-target detection and classification (MTD) is considered essential yet challenging due to heterogeneous inputs from diverse data sources and the computational complexity of algorithms designed…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Machine learning (ML) accelerates the exploration of material properties and their links to the structure of the underlying molecules. In previous work [J. Shi, M. J. Quevillon, P. H. A. Valen\c{c}a, and J. K. Whitmer, \textit{ACS Appl.…

This paper presents a machine learning methodology to improve the predictions of traditional RANS turbulence models in channel flows subject to strong variations in their thermophysical properties. The developed formulation contains several…

Combining the efficiency of semi-empirical potentials with the accuracy of quantum mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly advanced atomistic modeling in computational materials science and…

Analysis of reactive-diffusion simulations requires a large number of independent model runs. For each high-fidelity simulation, inputs are varied and the predicted mixing behavior is represented by changes in species concentration. It is…

Surface wettability, governed by both topography and chemistry, plays a critical role in applications such as heat transfer, lubrication, microfluidics, and surface coatings. In this study, we present a machine learning (ML) framework…

Density Functional Theory (DFT) is a pivotal method within quantum chemistry and materials science, with its core involving the construction and solution of the Kohn-Sham Hamiltonian. Despite its importance, the application of DFT is…

One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…

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…

Density functional theory (DFT) has been used to estimate vacancy formation enthalpy (H_fv) for a few transition metals like nickel (Ni) and copper (Cu). It is shown that, for these metals, H_fv is underestimated considerably by DFT. The…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti$_{0.25}$CrFeNiAl$_{x}$, experiments suggest a partially-ordered B2 phase, whereas…

Since the internal temperature is less accessible than surface temperature, there is an urgent need to develop accurate and real-time estimation algorithms for better thermal management and safety. This work presents a novel framework for…

Insufficient overlap between the melt pools produced during Laser Powder Bed Fusion (L-PBF) can lead to lack-of-fusion defects and deteriorated mechanical and fatigue performance. In-situ monitoring of the melt pool subsurface morphology…

In metals additive manufacturing (AM), materials and components are concurrently made in a single process as layers of metal are fabricated on top of each other in the near-final topology required for the end-use product. Consequently, tens…