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The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…

This paper reviews recent advances in the field of metallic glasses, focusing on the development of novel experimental techniques and in silico models. We discuss progress in experimental characterization, additive manufacturing, multiscale…

Predicting the outcome of jet-milling based on the knowledge of process parameters and starting material properties is a task still far from being accomplished. Given the technical difficulties in measuring thermodynamics, flow properties…

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…

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or be…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Conventional wisdom of materials modelling stipulates that both chemical composition and crystal structure are integral in the prediction of physical properties. However, recent developments challenge this by reporting accurate…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…

A complete approach for the determination of the complex constitutive behaviour of textile composites through finite element simulation is presented in this paper. In this work, simulations of different loading cases are carried out on…

Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…

The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…

Numerical simulation of fluids plays an essential role in modeling many physical phenomena, which enables technological advancements, contributes to sustainable practices, and expands our understanding of various natural and engineered…

Cutting soft materials is a complex process governed by the interplay of bulk large deformation, interfacial soft fracture, and contact forces with the cutting tool. Existing experimental characterizations and numerical models often fail to…

This paper presents a modeling framework---mathematical model and computational framework---to study the response of a plastic material due to the presence and transport of a chemical species in the host material. Such a modeling framework…

Molten metal melt pools are characterised by highly non-linear responses, which are very sensitive to imposed boundary conditions. Temporal and spatial variations in the energy flux distribution are often neglected in numerical simulations…

To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…

The growing interest in energy applications of molten salts is justified by several of their properties. Their possibilities of usage as a coolant, heat transfer fluid or heat storage substrate, require thermo-hydrodynamic refined…

In this study, we leverage a mixture model learning approach to identify defects in laser-based Additive Manufacturing (AM) processes. By incorporating physics based principles, we also ensure that the model is sensitive to meaningful…

Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…