相关论文: Metastable Carbon at Extreme Conditions
Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide…
New carbon forms exhibiting extraordinary physico-chemical properties can be generated from nanostructured precursors under extreme pressure. Nevertheless, synthesis of such fascinating materials is often not well understood that results,…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different coverages, ranging from one to two, were considered. These…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
The pressure-induced structural transition from graphite to diamond is investigated by semi-empirical molecular dynamics simulation. The result shows that the graphite-diamond transition is a cooperative process with large fluctuation. We…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
We present a comprehensive study of the abundance of carbon dioxide in exoplanetary atmospheres in hot, hydrogen-dominated atmospheres. We construct novel analytical models of systems in chemical equilibrium that include carbon monoxide,…
We present a 5-phase equation of state (EOS) for elemental carbon. The phases considered are: diamond, BC8, simple-cubic, simple-hexagonal, and the liquid/plasma state. The solid phase free energies are constrained by density functional…
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…
Recent experiments with trapped cooled atoms have produced evidences for Bose-Einstein condensation. Among the atoms used are $^7Li$ ones, with attractive low energy interaction. Stability of their condensate is studied, with a conclusion…
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…
Compositionally complex materials have demonstrated extraordinary promise for structural robustness in extreme environments. Of these, the most commonly thought of are high entropy alloys, where chemical complexity grants uncommon…
Effective thermal management at variable and extreme temperatures face limitations for the development of novel energy and aerospace applications. Plasmonic approaches, shown to be capable of tailoring black-body emission, could be…
I review developments of how compact table-top setups with ultracold atoms can help us to understand the more complex real-time dynamics of QCD probed in heavy-ion collision experiments.
Polymer composites are ideal candidates for next generation biomimetic soft materials because of their exquisite bottom-up designability. However, the richness of behaviours comes at a price: the need for precise and extensive…
The proportions of oxygen, carbon and major rock-forming elements (e.g. Mg, Fe, Si) determine a planet's dominant mineralogy. Variation in a planet's mineralogy subsequently affects planetary mantle dynamics as well as any deep water or…
Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleation of iron's crystalline phases under Earth's inner core…
Clathrates are lightweight, cage-like, fully-sp3 three dimensional (3D) structures that are experimentally-available for several host elements of the IV group. However, carbon clathrates are as yet hypothetical structures. Herein, the…