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To leverage advancements in machine learning for metallic materials design and property prediction, it is crucial to develop a data-reduced representation of metal microstructures that surpasses the limitations of current physics-based…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
We present a multiscale modeling approach that concurrently couples quantum mechanical, classical atomistic and continuum mechanics simulations in a unified fashion for metals. This approach is particular useful for systems where chemical…
Materials like paper, consisting of a network of natural fibres, exposed to variations in moisture, undergo changes in geometrical and mechanical properties. This behaviour is particularly important for understanding the hygro-mechanical…
Depending on the volume fraction and interparticle interactions, colloidal suspensions can form different phases, ranging from fluids, crystals, and glasses to gels. For soft microgels that are made from thermoresponsive polymers, the…
We study ground state fidelity defined as the overlap between two ground states of the same quantum system obtained for slightly different values of the parameters of its Hamiltonian. We focus on the thermodynamic regime of the XY model and…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density…
Advancement in manufacturing methods enable designing so called metamaterials with a tailor-made microstructure. Microstructure affects materials response within a length-scale, where we model this behavior by using the generalized…
Models for the microstructure evolution during hot rolling are reviewed. The basic macroscopic phenomena related to recrystallization are summarized. Constitutive models based on semi empirical equations are compared to more sophisticated…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
High-fidelity datasets play a pivotal role in imbuing simulators with realism, enabling the benchmarking of various state-of-the-art deep inference models. These models are particularly instrumental in tasks such as semantic segmentation,…
The evolution of interfaces is intrinsic to many physical processes ranging from cavitation in fluids to recrystallization in solids. Computational modeling of interface motion entails a number of challenges, many of which are related to…
Computer simulations are used to study a three-dimensional polydisperse model glassformer in a replica-coupling setup where an attractive field $\propto - \varepsilon Q$ of strength $\varepsilon$ can adjust the similarity of the system to a…
The front-capturing Level-Set (LS) method is widely employed in academia and industry to model grain boundary (GB) migration during the microstructure evolution of polycrystalline materials under thermo-mechanical treatments. During…
Aluminum alloys are increasingly utilized as lightweight materials in the automobile industry due to their superior capability in withstanding high mechanical loads. A significant challenge impeding the large-scale use of these alloys in…
Nonvolatile photonic integrated circuits employing phase change materials have relied either on optical switching mechanisms with precise multi-level control but poor scalability or electrical switching with seamless integration and…
Multiscale techniques have been widely shown to potentially overcome the limitation of homogenization schemes in representing the microscopic failure mechanisms in heterogeneous media as well as their influence on their structural response…