Related papers: Structural evolution in high-pressure amorphous CO…

The thermally-induced structural evolution of silicon- and oxygen-containing hydrogenated amorphous carbon (a-C:H:Si:O) was investigated by X-ray photoelectron and absorption spectroscopy, as well as molecular dynamics (MD) simulations. The…

We deform representative volume elements of amorphous carbon obtained from melt-quenches in molecular dynamics calculations using bond-order and machine learning interatomic potentials. A Drucker-Prager law with a zero-pressure flow stress…

Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…

High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…

A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…

Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…

Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…

We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…

The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…

We demonstrate that plastic deformation in solids is associated with a dynamic transition that is reminiscent to the transition from a superconducting to a mixed phase in Type II superconductors. We report analytic calculations, extensive…

We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…

We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…

We investigated the stability of polymeric CO2 over a wide range of pressures, temperatures, and chemical environments. We find that the I-42d polymeric structure, consisting of a three-dimensional network of corner sharing CO4 tetrahedra,…

The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…

An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alfa-Bi2O3) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…

The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…

The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…

Molecular process of crystallization from an oriented amorphous state was reproduced by molecular dynamics simulation for a realistic polyethylene model. Initial oriented amorphous state was obtained by uniaxial drawing an isotropic glassy…