Related papers: Development of a thermo-mechanically coupled cryst…
We present a gradient-based theoretical framework for predicting hydrogen assisted fracture in elastic-plastic solids. The novelty of the model lies in the combination of: (i) stress-assisted diffusion of solute species, (ii) strain…
Thermo-elasticity couples the deformation of an elastic (solid) body to its temperature and vice-versa. It is a solid-like property. Highlighting such property in liquids is a paradigm shift: it requires long-range collective interactions…
Accurate knowledge of temperatures in power semiconductor modules is crucial for proper thermal management of such devices. Precise prediction of temperatures allows to operate the system at the physical limit of the device avoiding…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
This work focuses on the thermodynamics of pseudo-elastic models which represent the Mullins effect. Two established models are analyzed theoretically, their thermomechanical properties are derived, and certain critical points are…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…
The concept of concurrent material and structure optimization aims at alleviating the computational discovery of optimum microstructure configurations in multiphase hierarchical systems, whose macroscale behavior is governed by their…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
A framework for topology optimization of cooling channels is proposed, which paves the way towards automated design of additively-manufactured cooling channels, required in applications such as the efficient heat management of die casting…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
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…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
The Mullins effect is a common name for a family of intriguing inelastic responses of various solid materials, in particular filled rubbers. Given the importance of the Mullins effect, there have been many attempts to develop mathematical…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
The simulation of heat flow through heterogeneous material is important for the design of structural and electronic components. Classical analytical solutions to the heat equation PDE are not known for many such domains, even those having…
Freeze-casting produces materials with complex, three-dimensional pore structures which may be tuned during the solidification process. The range of potential applications of freeze-cast materials is vast, and includes: structural…