相关论文: Diverse Chemistry of Stable Hydronitrogens, and Im…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N$_2$H phase…
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…
Nitrogen is the fifth most abundant element in the Universe, yet the gas-phase chemistry of N-bearing species remains poorly understood. Nitrogen hydrides are key molecules of nitrogen chemistry. Their abundance ratios place strong…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
Polynitrogen compounds have attracted great interest due to their potential applications as high energy density materials. Most recently, a rich variety of alkali polynitrogens (R_{x}N_{y}; R=Li, Na, and Cs) have been predicted to be stable…
Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…
We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
Gas hydrates are considered fundamental building blocks of giant icy planets like Neptune and similar exoplanets. The existence of these materials in the interiors of giant icy planets, which are subject to high pressures and temperatures,…
Nitrides in many ways are fascinating since they often appear as superconductors, high energy density and hard materials. Though there exist a large variety of nitrides, noble gas nitrides are long missing in nature. Pursuit of noble gas…
C-H-N-O system is central for organic chemistry and biochemistry, and plays a major role in planetary science (dominating the composition of "ice giants" Uranus and Neptune). The inexhaustible chemical diversity of this system at normal…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…