Related papers: Understanding phase transitions of $\alpha$-quartz…
Structural, magnetic and electrical-transport properties of {\alpha}-LiFeO2, crystallizing in the rock salt structure with random distribution of Li and Fe ions, have been studied by synchrotron X-ray diffraction, 57Fe M\"ossbauer…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
The influence of the dissipative terms on the conditions of formation and the characteristic parameters of shock waves in relativistic nuclear collisions is investigated for three types of equation of state (non linear QHD-1, resonance gas…
In this article, we present a description of the behaviour of shock-compressed solid materials following the Geometrical Shock Dynamics (GSD) theory. GSD has been successfully applied to various gas dynamics problems, and here we have…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations…
The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock…
The properties of the Hamiltonian developed in Paper II are studied showing that at a particular strain level a ``localization'' phase transition occurs characterized by the emergence of conjugate bands of coherently oriented cracks. The…
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…
The study of materials behavior under extreme conditions is fundamental to science and modern technology. Fast ramp compression is a unique method for exploring materials behavior and phase transformations under extreme conditions. One…
The collapse of cavities under shock is a key problem in various fields ranging from erosion of material, ignition of explosive, to sonoluminescence, etc. We study such processes using the material-point-method developed recently in the…
In this paper a diffuse-interface model featuring phase change, transition to supercritical conditions, thermal conduction, compressibility effects and shock wave propagation is exploited to deal with the dynamics of a cavitation bubble. At…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
The onset of quartetting, i.e. alpha-particle condensation, in symmetric nuclear matter is studied with the help of an in-medium modified four nucleon equation. It is found that at very low density quartetting wins over pairing, because of…
Using Monte Carlo simulations, we investigate the structural characteristics of an interacting hard sphere system with shifted charge to elucidate the effect of the non-centrosymmetric interaction on its phase behavior. Two different phase…
By means of synchrotron X-ray diffraction, we studied the effect of high pressure, P, up to 13 GPa on the room temperature crystal structure of superconducting CaC6. In this P range, no change of the pristine space group symmetry,…
Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…