Related papers: Understanding phase transitions of $\alpha$-quartz…
Under high pressure conditions, Zr undergoes a phase transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to hexagonal $\omega$ phase. Upon returning to ambient conditions, the material displays hysteretic…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
Based on density-functional perturbation theory we have computed from first principles the photoelastic tensor of few crystalline phases of silica at normal conditions and high pressure (quartz, $\alpha$-cristobalite, $\beta$-cristobalite)…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
With the aid of nanosecond time-resolved X-ray diffraction techniques, we have explored the complex structural dynamics of bismuth under laser-driven compression. The results demonstrate that shocked bismuth undergoes a series of structural…
The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep into the glass phase…
We investigate shock-compressed copper in the warm dense matter regime by means of density functional theory molecular dynamics simulations. We use neural-network-driven interatomic potentials to increase the size of the simulation box and…
High-pressure torsion (HPT) can facilitate phase transformations in titanium dioxide (TiO2) and stabilize its high-pressure columbite phase, as an active photocatalyst, by shear straining under high pressure. This study aims to understand…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
We have investigated the weak antilocalization (WAL) in the pressurized Dirac semimetal $\alpha$-(BEDT-TTF)$_2$I$_3$ across a correlation-driven quantum phase transition to a charge-ordered insulating state and evaluated the phase coherence…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
The influence of alternating shear orientation and strain amplitude of cyclic loading on yielding in amorphous solids is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture that was rapidly…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
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…
This is a short review of the physical ideas,algorithm for the calculation of the phase transition pressure and some results of a semi-classical theory of the behaviour of materials under high pressure proposed by P.Savic and R.Kasanin.It…
Shear stresses are the driving forces for the creation of both point and extended defects in crystals subjected to high pressures and temperatures. Recently, we observed anomalous elastic materials response in shock-compressed silicon and…