132 citations · 367 across the 12 of their papers we have counts for
10 papers · 1 filter
Mechanism of the fcc-hcp Phase Transformation in Solid Ar
Bingxi Li, Guangrui Qian, Artem R. Oganov +2
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulatio…
Nitrogen oxides under pressure stability, ionization, polymerization, and superconductivity
Dongxu Li, Artem R. Oganov, Xiao Dong +4
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…
Novel phase of beryllium fluoride at high pressure
Maksim S. Rakitin, Artem R. Oganov, Haiyang Niu +4
A previously unknown thermodynamically stable high-pressure phase of BeF has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18…
Diverse Chemistry of Stable Hydronitrogens, and Implications for Planetary and Materials Sciences
Guang-Rui Qian, Haiyang Niu, Chao-Hao Hu +3
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior…
Backbone NxH Compounds at High Pressures
Alexander F. Goncharov, Nicholas Holtgrewe, Guangrui Qian +11
Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first principles theoretical structure predictions to investigate mixed N2 and H2 u…
The Phase Diagram and Hardness of Carbon Nitrides
Huafeng Dong, Artem R. Oganov, Qiang Zhu +1
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these ch…
Predicted Novel Hydrogen Hydrate Structures under Pressure from First Principles
Guang-Rui Qian, Andriy O. Lyakhov, Qiang Zhu +2
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explor…
First-Principles Determination of the Structure of Magnesium Borohydride
Xiang-Feng Zhou, Artem R. Oganov, Guang-Rui Qian +1
The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P-4 and I41/acd are predicted t…
Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change oc…
Ab initio study of the formation of transparent carbon under pressure
Xiang-Feng Zhou, Xiao Dong, Guang-Rui Qian +3
A body-centered tetragonal carbon (bct-Carbon) allotrope has been predicted to be a transparent carbon polymorph obtained under pressure. The structural transition pathways from gr…