Related papers: A Multiscale Approach for Modeling Crystalline Sol…
We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
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…
The phase-field method is used as a basis to develop a strictly mass conserving, yet simple, model for simulation of two-phase flow. The model is aimed to be applied for the study of structure evolution in metallic foams. In this regard,…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
For the contact of two finite portions of interacting rigid crystalline surfaces, we compute the dependence of the pinning energy barrier on the misfit angle and contact area. The resulting data are used to investigate the distribution of…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
We calibrate a (3+1)-dimensional multistage hybrid framework using the measured pseudo-rapidity distribution of charged particles and rapidity distribution of net protons for central Au+Au collisions at $\sqrt{s_{\rm…
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…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate…