Related papers: Simulation of structural phase transitions by meta…
We provide an overview of the different types of computational techniques developed over the years to study supercooled liquids, glassy materials and the physics of the glass transition. We organise these numerical strategies into four…
A unified theory of phase transitions and quantum effects in quantum anharmonic crystals is presented. In its framework, the relationship between these two phenomena is analyzed. The theory is based on the representation of the model Gibbs…
We analyze the dynamics of crystal surfaces in the presence of electromigration. From a phase field model with a migration force which depends on the local geometry, we derive a step model with additional contributions in the kinetic…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…
A general formulation is presented to derive the equation of motion and to demonstrate thermodynamic consistency for several classes of phase field models at once. It applies to models with a conserved phase field, describing either uniform…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
Several difficulties will appear when typical electromagnetic transient simulation, using the implicit trapezoidal method and fixed step sizes, is applied to power systems with switching behaviors. These difficulties are addressed by…
A new kind of aperiodic tiling is introduced. It is shown to underlie a structure obtained as a superposition of waves with incommensurate periods. Its connections to other other tilings and quasicrystals are discussed.
We outline the main ideas behind the numerical modelling of soft-flowing crystals, with special attention to their application to microfluidic devices for the design of novel mesoscale porous materials.
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
A model for two-dimensional colloids confined laterally by "structured boundaries" (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is reduced at…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
Cosmic structure simulations have improved enormously over the past decade, both in terms of the resolution which can be achieved, and with the addition of hydrodynamic and other techniques to formerly purely gravitational methods. This is…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
We use a simplified model which is based on the same physics as inherent in most statistical models for nuclear multifragmentation. The simplified model allows exact calculations for thermodynamic properties of systems of large number of…
Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural…
A simple framework is presented for unified applications in various fields of colloidal research, with minimal additional concepts & definitions. Several case studies concerning glass transition & crystallization are provided under the…