Related papers: A Generic and Automated Methodology to Simulate Me…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
Numerous full-field numerical methods exist concerning the digital description of polycrystalline materials and the modeling of their evolution during thermomechanical treatments. However, these strategies are globally dedicated to the…
Hot-rolling is a metal forming process that produces a workpiece with a desired target cross-section from an input workpiece through a sequence of plastic deformations; each deformation is generated by a stand composed of opposing rolls…
Meshfree simulation methods are emerging as compelling alternatives to conventional mesh-based approaches, particularly in the fields of Computational Fluid Dynamics (CFD) and continuum mechanics. In this publication, we provide a…
Estimating the free energy, as well as other thermodynamic observables, is a key task in lattice field theories. Recently, it has been pointed out that deep generative models can be used in this context [1]. Crucially, these models allow…
We propose a machine learning framework based on Flow Matching (FM) to identify critical properties in many-body systems efficiently. Using the 2D XY model as a benchmark, we demonstrate that a single network, trained only on configurations…
Change point analyses are concerned with identifying positions of an ordered stochastic process that undergo abrupt local changes of some underlying distribution. When multiple processes are observed, it is often the case that information…
We develop a thermodynamic theory for machine learning (ML) systems. Similar to physical thermodynamic systems which are characterized by energy and entropy, ML systems possess these characteristics as well. This comparison inspire us to…
Superconductors have been among the most fascinating substances, as the fundamental concept of superconductivity as well as the correlation of critical temperature and superconductive materials have been the focus of extensive investigation…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
In this work, we present the modelling and numerical simulation of a molten glass fluid flow in a furnace melting basin. We first derive a model for a molten glass fluid flow and present numerical simulations based on the Finite Element…
The solidification and macro-segregation problem involving unsteady multi-physics and multi-phase fields is typically a complex process with mass, momentum, heat, and species transfers among solid, mushy, and liquid phase regions. The…
One of the most important and complicated problems in modern industry is to obtaining materials with the required chemical composition, structure and mechanical and physical properties. Solving this problem involves great deal of time and…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
Finite element models without simplifying assumptions can accurately describe the spatial and temporal distribution of heat in machine tools as well as the resulting deformation. In principle, this allows to correct for displacements of the…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
We consider three-dimensional models for rate-independent processes describing materials undergoing phase transformations with heat transfer. The problem is formulated within the framework of generalized standard solids by the coupling of…
The thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical processing. However, atomistic simulation of…