Related papers: Understanding phase transitions of $\alpha$-quartz…
We study the thermally activated, slow conversion of the hysteretically retained $\omega$ phase into stable $\alpha$ phase in recovered samples of shocked zirconium. The $\omega$-phase decays in time following an algebraic law, unlike the…
Shock waves constitute discontinuities in matter which are relevant in studying the plasma behaviour in astrophysical scenarios and in heavy-ion collision. They can produce conical emission in relativistic collisions and are also thought to…
This paper describes COMSOL simulations of the stress and crack development in the area where a masonry wall supports a floor. In these simulations one of the main material properties of calcium silicate, its E-value, was assigned randomly…
In this report, the evolution of the local atomic structure of the Zr50Nb50 melt was investigated by applying temperature (2600 to 300 K) and pressure (0 to 50 Gpa) using classical molecular dynamics simulations. To gain clear insight into…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
The reactivity of silicates in an aqueous solution is relevant to various chemistries ranging from silicate minerals in geology, to the C-S-H phase in cement, nanoporous zeolite catalysts, or highly porous precipitated silica. While…
Diamond possesses exceptional physical properties due to its remarkably strong carbon-carbon bonding, leading to significant resilience to structural transformations at very high pressures and temperatures. Despite several experimental…
Recently, machine learning has emerged as an alternative, powerful approach for predicting quantum-mechanical properties of molecules and solids. Here, using kernel ridge regression and atomic fingerprints representing local environments of…
We theoretically investigate surface modifications on alkaline earth halides due to highly charged ion impact, focusing on recent experimental evidence for both etch pit and nano-hillock formation on CaF2 [A. El-Said et al, PRL 109, 117602…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
The behavior of the geometric phase gained by a single spin-1/2 nucleus immersed into a thermal or a squeezed environment is investigated. Both the time dependence of the phase and its value at infinity are examined against several physical…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
We study the statistical properties of the yielding transition in model amorphous solids in the limit of slow, athermal deformation. Plastic flow occurs via alternating phases of elastic loading punctuated by rapid dissipative events in the…
Electron irradiation enables quantitative control over the plastic flow dynamics of silicate glasses, even far below the glass transition temperature. Through stress-relaxation experiments spanning ambient to near-glass-transition…
The effects of a displacive structural phase transition on sliding friction are in principle accessible to nanoscale tools such as the Atomic Force Microscopy, yet they are still surprisingly unexplored. We present model simulations…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
The multidimensional topography of the collective potential energy function of a so-called strong glass former (silica) is analyzed by means of classical molecular dynamics calculations. Features qualitatively similar to those of fragile…
Structural phase transitions in $f$-electron materials have attracted sustained attention both for practical and basic science reasons, including that they offer an environment to directly investigate relationships between structure and the…