相关论文: Phase Transition Mechanism of Hexagonal Graphite t…

There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…

We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging…

Molecular dynamics simulations are utilized to study the melting transition in pentane (C5H12) and heptane (C7H16), physisorbed onto the basal plane of graphite at near-monolayer coverages. Through use of the newest, optimized version of…

Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…

High harmonic generation (HHG) is a widely explored process in solids, where intense lasers drive attosecond-to-femtosecond electron dynamics within bands, causing high-energy emission. While electrons and photons are considered the main…

X-ray diffraction (XRD) experiments have been carried out on quartz-like GaPO4 at high pressure and room temperature. A transition to a high pressure disordered crystalline form occurs at 13.5 GPa. Slight heating using a YAG infrared laser…

The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…

We have determined the crystal structures and superconducting transition temperatures of La1.48Nd0.4Sr0.12CuO4 under nearly hydrostatic pressures in diamond anvil cells to 5.0 GPa and 19.0 GPa, respectively. Synchrotron x-ray powder…

Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…

Two-dimensional (2D) diamond has aroused tremendous interest in nanoelectronics and optoelectronics, owing to its superior properties and flexible characteristics compared to bulk diamond. Despite significant efforts, great challenges lie…

The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…

A detailed high pressure investigation is carried out using x-ray diffraction, Raman spectroscopy and low temperature resistivity measurements on hexagonal ZrSe$_{2}$ having an excess of 3 at.\% Zr. Structural studies show that the sample…

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…

Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB, or ABC stacking when directly converting graphite into sp3…

We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…

We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…

We investigate the gravitation waves produced from QCD and electroweak phase transitions in the early universe by using a 5-dimension holographic QCD model and a holographic technicolor model. The dynamical holographic QCD model is to…

We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…

The molecular phase of hydrogen converts to the atomic metallic phase at high pressures estimated usually as 300 - 500 GPa. We analyze the decay of metallic phase as the pressure is relieved below the transition one. The metallic state is…

We investigate the cubic to tetragonal phase transition in the pressure-temperature phase diagram of strontium titanate SrTiO3 (STO) by means of Raman spectroscopy and X-ray diffraction on single crystal samples. X-ray diffraction…