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Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well known that due to the neglect of electron-proton…
Smoothed Particle Hydrodynamics (SPH) is a frequently applied tool in computational astrophysics to solve the fluid dynamics equations governing the systems under study. For some problems, for example when involving asteroids and asteroid…
Sn-Ag-Cu (SAC) alloys are commonly recognized as lead-free solders employed in the electronics industry. However, some disadvantages in mechanical properties and their higher melting temperatures compared to Pb-Sn solders prompt new…
The widespread use of sodium aluminosilicate glass in many engineering applications due to its mechanical and optical properties (transparency, dielectric, etc.), has become common in recent years. However, glass, a brittle material, has…
In this work the linear elastic properties of materials containing spherical voids are calculated and compared using finite element simulations. The focus is on homogeneous solid materials with spherical, empty voids of equal size. The…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
In the recent years we have performed various experiments on the collision dynamics of highly porous dust aggregates and although we now have a comprehensive picture of the micromechanics of those aggregates, the macroscopic understanding…
A three-dimensional simulation model is proposed here to study the erosive wear of structure caused by solid particles, which accounts for the accumulation of surface deformation and degradation during the erosion process. Although there…
In this article, a novel explicit approach for designing complex thin-walled structures based on the Moving Morphable Component (MMC) method is proposed, which provides a unified framework to systematically address various design issues,…
The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…
Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of…
Automatic code generation has been a longstanding research topic. With the advancement of general-purpose large language models (LLMs), the ability to code stands out as one important measure to the model's reasoning performance. Usually, a…
We define the notion of effective stiffness and show that it can used to build sparsifiers, algorithms that sparsify linear systems arising from finite-element discretizations of PDEs. In particular, we show that sampling $O(n\log n)$…
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…
Packing, initially utilized in the pre-training phase, is an optimization technique designed to maximize hardware resource efficiency by combining different training sequences to fit the model's maximum input length. Although it has…
The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct.…
Intrinsically Disordered Proteins (IDPs) perform a broad range of biological functions. Their relevance has motivated intense research activity seeking to characterize their sequence/structure/function relationships. However, the…
Supervised fine-tuning (SFT) is a critical step in aligning large language models (LLMs) with human instructions and values, yet many aspects of SFT remain poorly understood. We trained a wide range of base models on a variety of datasets…
High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…