Related papers: Constructing phase diagrams for defects by correla…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
Phase transformations can be difficult to characterize at the microscopic level due to the inability to directly observe individual atomic motions. Model colloidal systems, by contrast, permit the direct observation of individual particle…
With full knowledge of a material's atomistic structure, it is possible to predict any macroscopic property of interest. In practice, this is hindered by limitations of the chosen characterisation techniques. For example, electron…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Certain systems, such as amphiphile solutions or diblock copolymer melts, may assemble into structures called ``mesophases'', with properties intermediate between those of a solid and a liquid. These mesophases can be of very regular…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
In this work, a numerical simulation framework is presented based on the Phase Field Method that is able to capture the evolution of heterogeneous metallic microstructures during solidification. The involved physics can prove especially…
On the basis of the principle that topological quantum phases arise from the scattering around space-time defects in higher dimensional unification, a geometric model is presented that associates with each quantum phase an element of a…
We analyze the evolution of scalar and gauge fields during first order phase transitions and show how the Kibble mechanism for the formation of topological defects emerges from the underlying dynamics, paying particular attention to…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…
Thermoelectric materials offer a promising pathway to directly convert waste heat to electricity. However, achieving high performance remains challenging due to intrinsic trade-offs between electrical conductivity, the Seebeck coefficient,…
Photonic crystals create dramatic new possibilities for nonlinear optics. Line defects are shown to support modes suitable for the production of pairs of photons by the material's second order nonlinearity even if the phase-matching…
Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk…
By resorting to some results in quantum field theories with spontaneous breakdown of symmetry we show that an explanation based on microscopic dynamics can be given of the fact that topological defect formation is observed during the…
Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…
Atomistic simulations are used to explore the effect of interfacial structure on residual radiation damage. Specifically, an ordered grain boundary is compared to a disordered amorphous intergranular film, to investigate how interface…
Phase diagrams chart material properties with respect to one or more external or internal parameters such as pressure or magnetisation; as such, they play a fundamental role in many theoretical and applied fields of science. In this work,…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…