Related papers: Solid state phase transformation kinetics in Zr-ba…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
In this work, the effect of building direction on the microstructure evolution of laser-powder bed fusion (LPBF) processed AlSi10Mg alloy was investigated. The building direction, as shown in experimentally fabricated parts, can influence…
The dynamics and thermodynamics of phase transition in hot nuclei are studied through experimental results on multifragmentation of heavy systems (A$geq$200) formed in central heavy ion collisions. Different signals indicative of a phase…
Hydrogen embrittlement in Zr alloy fuel cladding is a primary safety concern for water based nuclear reactors. Here we investigated the stabilisation of planar defects within the forming hydrides by Sn, the primary alloying element of…
We study the thermodynamics of helium at densities relevant for white dwarf physics. We find evidence that, as the temperature is increased, there is first a first order transition between two superconducting phases followed by a second…
A multiscale approach based on the phase-field model is developed to simulate homogeneous and heterogeneous formation of {\theta}' precipitates during high temperature ageing in Al-Cu alloys. The model parameters that determine the…
Controlled mechanical loading was applied to Ti-15Mo alloy during annealing at 550 $^\circ$C. Massive formation of the $\omega_{\textrm{iso}}$ phase from the parent $\beta$-phase occurred during annealing at 550 $^\circ$C without external…
In this work, a numerical simulation framework is presented based on the Phase Field Method that is able to capture the evolution of heterogeneous metallic microstructures during solidification. The involved physics can prove especially…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
We study the competing phases and the phase transition phenomena in an effective spin-orbital coupled model derived for pyroxene titanium oxides ATiSi2O6 (A=Na, Li). Using the mean-field-type analysis and the numerical quantum transfer…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
The present work explores the suitability of Al-Cu-Si ternary alloys as hightemperature metallic phase change materials (PCMs) for thermal energy storage systems (TESS) operating between 550__C and 850__C. While prior research has primarily…
Zr and Sc precipitate in aluminum alloys to form the Al\_3Zr\_xSc\_{1-x} compound which, for low supersaturations of the solid solution, exhibits the L1\_2 structure. The aim of the present study is to model at an atomic scale the kinetics…
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…
We have considered a new type of 'XY' model where spins are placed on concentric ring with constant spin density in every ring. The spin executes continuous rotation under a modified Shore-Zwanzig Hamiltonian (J. Chem. Phys. 63, 5445…
A three-dimensional (3 D) multiple-relaxation-time (MRT) and a 3 D single-relaxation-time (SRT) lattice Boltzmann (LB) models are proposed for the solid-liquid phase change. The enthalpy conservation equation can be recovered from the…
The first in situ quantitative synchrotron X-ray diffraction (XRD) study of plastic strain-induced phase transformation (PT) has been performed on $\alpha-\omega$ PT in ultra-pure, strongly plastically predeformed Zr as an example, under…
The superconducting transition in the layered organic compound \alpha-(BEDT-TTF)_2KHg(SCN)_4 has been studied in the two hydrostatic pressure regimes where a charge-density wave is either present or completely suppressed. Within the…