Related papers: A fast simulator for polycrystalline processes wit…
The phase-change material antimony sulfide (Sb$_2$S$_3$) relies on rapid and reversible phase transitions between crystalline and amorphous states, which are critical for their performance in data storage and photonics applications. In this…
The microscopic model of semi-crystalline polymer in high-elastic state is proposed. The model is based on the assumption that, below the melting temperature, the semi-crystalline polymer comprises crystal nuclei connected by stretched…
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are widely used in current digital electronics and hold great…
Phase change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$ (GST) are ideal candidates for next-generation, non-volatile, solid-state memory due to the ability to retain binary data in the amorphous and crystal phases, and rapidly transition…
Phase interfaces in melting and solidification processes are strongly affected by the presence of convection in the liquid. One way of modeling their transient evolution is to couple an incompressible flow model to an energy balance in…
We present computer simulations of a dynamic Monte Carlo algorithm for polymer chains on the FCC lattice which takes explicitly into account the possibility to overcome topological constraints by controlling the rate at which nearby polymer…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
This work presents a three-dimensional constitutive model for the martensitic transformation in polycrystalline Shape Memory Alloys (SMAs) under large deformation. By utilizing the logarithmic strain and rate, the model is able to account…
The geometrical approach to phase transitions is illustrated by simulating the high-temperature representation of the Ising model on a square lattice.
Optical phase-change materials are highly promising for emerging applications such as tunable metasurfaces, reconfigurable photonic circuits, and non-von Neumann computing. However, these materials typically require both high melting…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…
Using Langevin dynamics complemented by Wang-Landau Monte Carlo simulations, we study the phase behavior of single and multiple semiflexible polymer chains in solution under poor-solvent conditions. In the case of a single chain, we obtain…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The phase change compound Ge$_2$Sb$_2$Te$_5$ (GST225) is exploited in advanced non-volatile electronic memories and in neuromorphic devices which both rely on a fast and reversible transition between the crystalline and amorphous phases…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Engineering phase change materials (PCM) to realize superior data storage devices requires a detailed understanding of crystallization kinetics and its temperature dependence. The temperature dependence of crystallization differs distinctly…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
This study addresses microstructure selection mechanisms in rapid solidification, specifically targeting the transition from cellular/dendritic to planar interface morphologies under conditions relevant to additive manufacturing. We use a…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…