相关论文: Phase Transition Mechanism of Hexagonal Graphite t…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
Soft x-rays were applied to induce graphitization of diamond through a non-thermal solid-to-solid phase transition. This process was observed within poly-crystalline diamond with a time-resolved experiment using ultrashort soft x-ray pulses…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of…
Hubbard-type models on the hexagonal lattice are of great interest, as they provide realistic descriptions of graphene and other related materials. Hybrid Monte Carlo simulations offer a first-principles approach to study their phase…
We report a comprehensive experimental investigation of the phase diagram of ammonia hemihydrate (AHH) in the range of 2-30 GPa and 300-700 K, based on Raman spectroscopy and x-ray diffraction experiments and visual observations. Four solid…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
This work investigates the high-pressure structure of freestanding superconducting ($T_{c}$ = 4.3\,K) boron doped diamond (BDD) and how it affects the electronic and vibrational properties using Raman spectroscopy and x-ray diffraction in…
Layered transition-metal trichalcogenides have become one of the research frontiers as two-dimensional magnets and candidate materials used for phase-change memory devices. Herein we report the high-pressure synchrotron X-ray diffraction…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering new states of matter, yet no method currently allows the direct measurement of the electronic structure in this environment. Solid-state high…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter…
We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…
We propose a new analytic approach to study the phase diagram of random heteropolymers, based on the cavity method. For copolymers we analyze the nature and phenomenology of the glass transition as a function of sequence correlations.…
he manifestation of intra-molecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately understood for isolated molecules and uni-molecular processes.…
Solid atomic hydrogen is one of the simplest systems to undergo a metal-insulator transition. Near the transition, the electronic degrees of freedom become strongly correlated and their description provides a difficult challenge for…
We applied the exact Andreev soft-wall holographic model to investigate phase transitions in rotating strongly interacting matter at high and low densities. Using the dual description of hadronic matter and quark-gluon plasma via thermal…