Related papers: Modeling Heterogeneous Melting in Phase Change Mem…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
Polarization switching in ferroelectric BaTiO3 can proceed through fundamentally different mechanisms - yet the conditions that determine which pathway is realized remain poorly understood. Using machine-learning potential-based molecular…
Controlling a state of material between its crystalline and glassy phase has fostered many real-world applications. Nevertheless, design rules for crystallization and vitrification kinetics still lack predictive power. Here, we identify…
The Prototypical magnetic memory shape alloy Ni$_2$MnGa undergoes various phase transitions as a function of temperature, pressure, and doping. In the low-temperature phases below 260 K, an incommensurate structural modulation occurs along…
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.…
Predicting microstructure evolution during thermomechanical treatment is essential for determining the final mechanical properties of a material, yet conventional simulations based on Partial Differential Equations (PDEs) remain…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
Ge2Sb2Te5 and related phase change materials are highly unusual in that they can be readily transformed between amorphous and crystalline states using very fast melt, quench, anneal cycles, although the resulting states are extremely long…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
We develop a simple coarse-grained bead-spring polymer model exhibiting competing crystallization and glass transitions. For quench rates slower than the critical nucleation rate $|\dot{T}|_{crit}$, systems exhibit a first-order…
The memory effect in a single crystal spin glass ($\mathrm{Cu}_{0.92}\mathrm{Mn}_{0.08}$) has been measured using \freq ac susceptibility techniques over a temperature range of $0.4 - 0.7 \, T_g$ and a model of the memory effect has been…
Hydrodynamics is known to have strong effects on the kinetics of phase separation. There exist open questions on how such effects manifest in systems under confinement. Here, we have undertaken extensive studies of the kinetics of phase…
Our paper presents a non-destructive thermal transient measurement method that is able to reveal differences even in the micron size range of MEMS structures. Devices of the same design can have differences in their sacrificial layers as…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
Accurately measuring the magnetocaloric effect is necessary to foster the development of magnetic refrigeration devices. However, current methods are inconvenient, requiring different instruments to measure each individual property or a…
Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…
We performed a computational analysis on percolation transport and filament formation in amorphous $Ge_2Sb_2Te_5$ (a-GST) using 2D finite-element multi-physics simulations with 2 nm out-of-plane depth using an electric-field and temperature…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry…
The primary mechanism of optical memristive devices relies on the phase transitions between amorphous-crystalline states. The slow or energy hungry amorphous-crystalline transitions in optical phase-change materials are detrimental to the…