Related papers: Predicting crystal structures: the Parrinello-Rahm…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
We hypothesize that in a non-metallic crystalline structure under extreme pressures, atomic wavefunctions deform to adopt a reduced rotational symmetry consistent with minimizing interstitial space in the crystal. We exemplify with a simple…
We review the existing mathematical models which describe physicochemical mechanisms capable of producing a symmetry-breaking transition to a state in which one chirality dominates the other. A new model is proposed, with the aim of…
The crystallization of a metastable melt is one of the most important non equilibrium phenomena in condensed matter physics, and hard sphere colloidal model systems have been used for several decades to investigate this process by…
By means of in situ synchrotron X-ray diffraction and Raman spectroscopy under hydrostatic pressure, we investigate the structural stability of the quadruple perovskite LaMn7O12. At 34 GPa, the data unveil a first-order structural phase…
Wrinkling of an inextensible elastic lining of an inner-lined tube under imposed pressure is considered. A simple equation modeling the elastic properties of the lining, the pressure, and the soft-substrate forces is derived. This equation…
Many experimental techniques aim at determining the Hamiltonian of a given system. The Hamiltonian describes the system's evolution in the absence of dissipation, and is often central to control or interpret an experiment. Here, we…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
The primary distinction between solid and liquid phases is mechanical rigidity, with liquids having a disordered atomic structure that allows flow. While melting is a common phase transition, its microscopic mechanisms still remain unclear.…
The application of stress to multiphase solid-liquid systems often results in morphological instabilities. Here we propose a solid-solid phase transformation model for roughening instability in the interface between two porous materials…
The role of porous structure and glass density in response to compressive deformation of amorphous materials is investigated via molecular dynamics simulations. The disordered, porous structures were prepared by quenching a high-temperature…
Much of the progress achieved in understanding plasticity and failure in amorphous solids had been achieved using experiments and simulations in which the materials were loaded using strain control. There is paucity of results under stress…
The (1+1)-dimensional kinetic model of crystal growth with simulated self-attraction and random sequential or parallel dynamics is introduced and studied via Monte-Carlo simulations. To imitate the attraction of absorbing atoms the…
We study a hole-doped two-leg ladder system including metal ions, oxygen, and electron-lattice interaction, as a model for Sr_{14-x}Ca_xCu_{24}O_{41-\delta}. Single- and bi-polaronic states at 1/4-hole doping are modeled as functions of…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
Lithium disilicate glasses and glass-ceramics are good potential candidates for biomedical applications and solid-state batteries, and serve as models of nucleation and crystal growth. Moreover, these glasses exhibit a phase separation that…
Our investigations on porous Si show that on increase of pressure it undergoes crystalline phase transitions instead of pressure induced amorphization - claimed earlier, and the amorphous phase appears only on release of pressure. This…
We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully the…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…