Related papers: A structural modeling approach to solid solutions …
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
NVFP4 has recently emerged as an efficient 4-bit microscaling format for large language models (LLMs), offering superior numerical fidelity with native hardware support. However, existing methods often yield suboptimal performance due to…
This work introduces a scaffolding framework to compactly parametrise solid structures with conforming NURBS elements for isogeometric analysis. A novel formulation introduces a topological, geometrical and parametric subdivision of the…
Structural equation models (SEMs) are widely used in sciences, ranging from economics to psychology, to uncover causal relationships underlying a complex system under consideration and estimate structural parameters of interest. We study…
A method for adaptive model order reduction for nonsmooth discrete element simulation is developed and analysed in numerical experiments. Regions of the granular media that collectively move as rigid bodies are substituted with rigid bodies…
Modern modeling languages for general physical systems, such as Modelica, Amesim, or Simscape, rely on Differential Algebraic Equations (DAEs), i.e., constraints of the form f(\dot{x},x,u)=0. This drastically facilitates modeling from first…
Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical diversity, this class of descriptors shares a common underlying…
A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…
Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
Metallic alloys are routinely subjected to nonequilibrium processes during manufacturing, such as rapid solidification and thermomechanical processing. It has been suggested in the high-entropy alloy literature that chemical short-range…
A robust nonconforming mixed finite element method is developed for a strain gradient elasticity (SGE) model. In two and three dimensional cases, a lower order $C^0$-continuous $H^2$-nonconforming finite element is constructed for the…
We use numerical relativity simulations to describe the spacetime evolution during nonlinear structure formation in $\Lambda$CDM cosmology. Fully nonlinear initial conditions are set at an initial redshift $z\approx 300$, based directly on…
The influence of Sn alloying additions on the aqueous passivation behavior of Cu-Al alloys was revisited and found to function as a new third element effect in acidified 0.1 M Na2SO4 solution. The role of each element during the process of…
In material research, structural characterization often requires multiple complementary techniques to obtain a holistic morphological view of the synthesized material. Depending on the availability of and accessibility of the different…
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a…
Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…