Related papers: Structural phase transformations in metallic grain…
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles…
Resonant light interacting with matter can support different phases of a polarizable medium, and optical bistability where two such phases coexist. Here we identify signatures of optical phase transitions and optical bistability mapped onto…
Grain-boundary grooving is a general phenomenon occurring in all polycrystalline materials at the intersection between the grain-boundary and the interface or free surface. It has been studied theoretically for some time. Grain-boundary…
One of the challenging problems in the condensed matter physics is to understand the quantum many-body systems, especially, their physical mechanisms behind. Since there are only a few complete analytical solutions of these systems, several…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
The possible paralelism existing between phase transitions and fracture in disordered materials, is discussed using the well-known Fiber Bundle Models and a probabilistic approach suited to smooth fluctuations near the critical point. Two…
The precise mechanisms underlying the failure of multi-phase materials may be strongly dependent on the material's microstructural morphology. Micromechanical modeling has provided much insight into this dependence, but uncertainties remain…
Interface-dominated materials such as nanocrystalline thin films have emerged as an enthralling class of materials able to engineer functional properties of transition metal oxides widely used in energy and information technologies. In…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
We predict the structural interaction of crystalline solid-melt interfaces using amplitude equations which are derived from classical density functional theory or phase-field-crystal modeling. The solid ordering decays exponentially on the…
We investigate analytically and numerically the interaction between grain boundaries and second phase precipitates in two-phase coherent solids in the presence of misfit strain. Our numerical study uses amplitude equations that describe the…
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic structures. The free energy of different interface structures for…
Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are…
In the last decades severe plastic deformation techniques have gained increasing interest as they allow the production of bulk nanostructured materials with superior mechanical and functional properties. However, because of mechanically…
Introducing foreign ions, atoms, or molecules into emerging functional materials is crucial for manipulating material physical properties and innovating device applications. The intercalation of emerging new materials can induce multiple…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic degrees of freedom that define the character of a grain boundary. While numerous datasets of grain boundaries have examined this space in part or…
We consider the problem of heterogeneous nucleation and growth. The system is described by a phase field model in which the temperature is included through thermal noise. We show that this phase field approach is suitable to describe…
A magnetically trapped atom experiences an adiabatic geometric (Berry's) phase due to changing field direction. We investigate theoretically such an Aharonov-Bohm-like geometric phase for atoms adiabatically moving inside a storage ring as…