Related papers: Solid state phase transformation kinetics in Zr-ba…
The proposed earlier relativistic mean-field model with hadron masses and coupling constants depending on the $\sigma$-meson field is generalized to finite temperatures. Within this approach we simulate the in-medium behavior of the hadron…
We combine the shoving model of $T$-dependent viscosity of supercooled liquids with the Zwanzig-Mountain formula for the high-frequency shear modulus, using the $g(r)$ of MD simulations of metal alloys as the input. This scheme leads to a…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
We have investigated the effect of hydrostatic pressure and temperature on phase stability of hydro-nitrogen solids using dispersion corrected Density Functional Theory calculations. From our total energy calculations, Ammonium Azide (AA)…
Based on simplifications of previous numerical calculations [Graf and L\"{o}wen, Phys. Rev. E \textbf{59}, 1932 (1999)], we propose algebraic free energy expressions for the smectic-A liquid crystal phase and the crystal phases of hard…
We investigate a family of phase field models for simulating dendritic growth of a pure supercooled substance. The central object of interest is the reaction term in the Allen-Cahn equation, which is responsible for spatial distribution of…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
In this paper we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac-Fock (DF) calculations. The effect of the atomic vacancy created during the conversion process has been…
Zircaloy cladding corrosion in Light Water Reactors (LWRs) results in the formation of an outer oxide layer and in the thinning of the metallic portion of the cladding. At the \'Ecole Polytechnique F\'ed\'erale de Lausanne (EPFL), we aim to…
We report the phase diagram of (Ba1-xCax)(Zr0.1Ti0.9)O3 solid solution. It is found that substitution of smaller Ca ions for Ba ions can slightly increase the cubic-tetragonal(T) para-ferroelectric phase transition temperature and strongly…
Employing first principles parallel tempering molecular dynamics in the microcanonical ensemble, we report the presence of a clear solid-liquid-like melting transition in Al20+ clusters, not found in experiments. The phase transition…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
We propose and develop a model as an attempt to describe the local mechanism of mechanical alloying. This model is based on the observation of global parameters, such as the volumes of the various phases present in the material, and their…
Based on the relativistic transport model ART with the hadronic equation of state extended to have a phase transition via the use of the MIT bag model, properties of phase transition of dense nuclear matter formed in relativistic heavy-ion…
This work reconsiders the Becker-Doering model for nucleation under isothermal conditions in the presence of phase transitions. Based on thermodynamic principles a modified model is derived where the condensation and evaporation rates may…
For finite chemical potential effective models of QCD predict a first order phase transition. In favour for the search of such a phase transition in nature, we construct an equation of state for strange quark matter based on the MIT bag…
We develop a new model for phase transformation kinetics in metals by generalizing the Levitas-Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b); Levitas, Preston and Lee (2003)) to…
We present a computational study of the dynamic behavior of a Ziff-Gulari-Barshad model of CO oxidation with CO desorption on a catalytic surface. Our results provide further evidence that below a critical desorption rate the model exhibits…
The effect of the film thickness and temperature on structural phase transformations in infinite films of bcc zirconium with (001) crystallographic orientation is studied by the molecular dynamics method with a many-body potential of…
First-order phase transition in a highly correlated electron system can manifest as a dynamic phenomenon. The presence of multiple domains of the coexisting phases average out the dynamical effects making it nearly impossible to predict the…