Related papers: Constructing phase diagrams for defects by correla…
The development of novel materials in recent years has been accelerated greatly by the use of computational modelling techniques aimed at elucidating the complex physics controlling microstructure formation in materials, the properties of…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…
When a symmetry gets spontaneously broken in a phase transition, topological defects are typically formed. The theoretical picture of how this happens in a breakdown of a global symmetry, the Kibble-Zurek mechanism, is well established and…
The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…
Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic…
Laves phases often form as secondary phases in metallic alloys and have a significant effect on their structural properties. Thus, phase stability studies for these chemically and structurally complex phases in addition to mechanical…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
Nuclear matter at finite temperature and barion density exhibits several phase transitions that could happen at the early stages of the Universe evolution and could be realized in heavy-ion or hadron-hadron collisions. Microscopic…
Phase transitions are ubiquitous across life, yet hard to quantify and describe accurately. In this work, we develop an approach for characterizing generic attributes of phase transitions from very limited observations made deep within…
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…
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…
Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…