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We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
The paper develops a novel and general methodology to characterize the nonlinearity of structural systems and to provide a mathematically proven basis for applying partial safety factors to nonlinear structural systems. It establishes, for…
The prediction of pressure and flow distributions inside porous membranes is important if the geometry deviates from single-bore tubular geometries. This task remains challenging, especially when considering local porosity variations caused…
Quantifying the relationship between geometric descriptors of microstructure and effective properties like permeability is essential for understanding and improving the behavior of porous materials. In this paper, we employ a previously…
Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…
A three-dimensional SPH computational framework is presented for modeling fluid-structure interactions with structural deformation and failure. We combine weakly compressible SPH with a pseudo-spring-based SPH solver to capture the fluid…
We propose a novel approach to optimize the design of heterogeneous materials, with the goal of enhancing their effective fracture toughness under mode-I loading. The method employs a Gaussian processes-based Bayesian optimization framework…
Fracture processes in heterogeneous materials comprise a large number of disordered spatial degrees of freedom, representing the dynamical state of a sample over the entire domain of interest. This complexity is usually modeled directly,…
To assess the durability of structures, heat and moisture transport need to be analyzed. To provide a reliable estimation of heat and moisture distribution in a certain structure, one needs to include all available information about the…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
Highly-deformable materials, from synthetic hydrogels to biological tissues, are becoming increasingly important from both fundamental and practical perspectives. Their mechanical behaviors, in particular the dynamics of crack propagation…
We present a novel computational modeling framework to numerically investigate fluid-structure interaction in viscous fluids using the phase field embedding method. Each rigid body or elastic structure immersed in the incompressible viscous…
Hydrogen is a promising energy carrier, yet its practical deployment is limited by the lack of storage materials that simultaneously achieve high storage capacity ($w$) and practical equilibrium pressure at room temperature ($P_{\rm…
Failure in brittle materials led by the evolution of micro- to macro-cracks under repetitive or increasing loads is often catastrophic with no significant plasticity to advert the onset of fracture. Early failure detection with respective…
Accurate predictions of the failure progression of structural materials is critical for preventing failure-induced accidents. Despite considerable mechanics modeling-based efforts, accurate prediction remains a challenging task in…
We present a model of the hydraulic fracturing of heterogeneous poroelastic media. The formalism is an effective continuum model that captures the coupled dynamics of the fluid pressure and the fractured rock matrix and models both the…
Many geo-engineering applications, e.g., enhanced geothermal systems, rely on hydraulic fracturing to enhance the permeability of natural formations and allow for sufficient fluid circulation. Over the past few decades, the phase-field…
Software defect prediction heavily relies on the metrics collected from software projects. Earlier studies often used machine learning techniques to build, validate, and improve bug prediction models using either a set of metrics collected…
Multi-phase materials are key for modern engineering applications. They are generally characterized by a high strength and ductility. Many of these materials fail by ductile fracture of the, generally softer, matrix phase. In this work we…