Related papers: Lightweight phase-field surrogate for modelling du…
Fracture in aluminum alloys with precipitates involves at least two mechanisms, namely, ductile fracture of the aluminum-rich matrix and brittle fracture of the precipitates. In this work, a coupled crystal plasticity-phase field model for…
We introduce a lattice model able to describe damage and yielding in heterogeneous materials ranging from brittle to ductile ones. Ductile fracture surfaces, obtained when the system breaks once the strain is completely localized, are shown…
Fatigue fracture is one of the main causes of failure in structures. However, the simulation of fatigue crack growth is computationally demanding due to the large number of load cycles involved. Metals in the low cycle fatigue range often…
We study finite-temperature Dynamical Quantum Phase Transitions (DQPTs) by means of the fidelity and the interferometric Loschmidt Echo (LE) induced metrics. We analyse the associated dynamical susceptibilities (Riemannian metrics), and…
Fast and reliable surrogate models are critical for optimization, control and uncertainty analysis in geological carbon-storage projects, yet high-fidelity multiphase simulators remain too expensive. Dynamic Mode Decomposition (DMD) offers…
This paper addresses the modeling of fracture in quasi-brittle materials using a phase-field approach to the description of crack topology. Within the computational mechanics community, several studies have treated the issue of modeling…
Neural surrogates for Partial Differential Equations (PDEs) often suffer significant performance degradation when evaluated on problem configurations outside their training distribution, such as new initial conditions or structural…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…
Strontium titanate (SrTiO3) is regarded as an essential material for oxide electronics. One of its many remarkable features is subtle structural phase transition, driven by antiferrodistortive lattice mode, from a high-temperature cubic…
High-fidelity numerical simulations of chaotic, high dimensional nonlinear dynamical systems are computationally expensive, necessitating the development of efficient surrogate models. Most surrogate models for such systems are…
Metal-insulator transitions in the paramagnetic phase of the two dimensional square lattice Hubbard model are studied using the dynamical cluster approximation with eight momentum cells. We show that both the interaction-driven and the…
Manufactured materials usually contain random imperfections due to the fabrication process, e.g., the 3D-printing, casting, etc. These imperfections affect significantly the effective material properties and result in uncertainties in the…
We present an adaptive space-time phase field formulation for dynamic fracture of brittle shells. Their deformation is characterized by the Kirchhoff-Love thin shell theory using a curvilinear surface description. All kinematical objects…
We present a combined numerical and data-driven workflow for efficient prediction of nonlinear, instationary convection-diffusion-reaction dynamics on a two-dimensional phenotypic domain, motivated by macroscopic modeling of cancer cell…
The dynamical mean-field theory (DMFT) combined with the fluctuation exchange (FLEX) method, namely FLEX+DMFT, is an approach for correlated electron systems to incorporate both local and non-local long-range correlations in a…
In recent decades, the main focus of computer modeling has been on supporting the design and development of engineering prototyes, but it is now ubiquitous in non-traditional areas such as medical rehabilitation. Conventional modeling…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We study the emergence of dynamical quantum phase transitions (DQPTs) in a half-filled one-dimensional lattice described by the extended Fermi-Hubbard model, based on tensor network simulations. Considering different initial states, namely…
We study theoretically the yielding of sheared amorphous materials as a function of increasing levels of initial sample annealing prior to shear, in three widely used constitutive models and three widely studied annealing protocols. In…