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Soft materials capable of large inelastic deformation play an essential role in high-performance nacre-inspired architectured materials with a combination of stiffness, strength and toughness. The rigid "building blocks" made from glass or…
As the sophistication of Machine Learning Force Fields (MLFF) increases to match the complexity of extended molecules and materials, so does the need for tools to properly analyze and assess the practical performance of MLFFs. To go beyond…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
We examine the performance of various commonly used integration schemes in dissipative particle dynamics simulations. We consider this issue using three different model systems, which characterize a variety of different conditions often…
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force…
We study the equilibrium of a liquid film on an attractive spherical substrate for an intermolecular interaction model exhibiting both fluid-fluid and fluid-wall long-range forces. We first reexamine the wetting properties of the model in…
Metal additive manufacturing is gaining broad interest and increased use in the industrial and academic fields. However, the quantification and commercialization of standard parts usually require extensive experiments and expensive…
Contact dynamics (CD) is a powerful method to solve the dynamics of large systems of colliding rigid bodies. CD can be computationally more efficient than classical penalty-based discrete element methods (DEM) for simulating contact between…
We further develop a recently introduced phase-field model of rapid alloy solidification [Ji et al., PRL 2023]. This model utilizes enhanced solute diffusivity within the spatially diffuse interface region to quantitatively capture solute…
A system of patchy colloidal particles interacting with a solute that can associate multiple times in any direction is a useful model for patchy colloidal mixtures. Despite the simplicity of the interaction, because of the presence of…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
Rapid solidification in Additively Manufactured (AM) metallic materials results in the development of significant microscale internal stresses, which are attributed to the printing induced dislocation substructures. The resulting backstress…
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties…
In recent years, a new class of mixed finite elements -- compatible-strain mixed finite elements (CSMFEs) -- has emerged that uses the differential complex of nonlinear elasticity. Their excellent performance in benchmark problems, such as…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
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…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
Linear-scaling techniques for Kohn-Sham density functional theory (KS-DFT) are essential to describe the ground state properties of extended systems. Still, these techniques often rely on the locality of the density matrix or on accurate…
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…