756 citations · 4.1k across the 36 of their papers we have counts for
17 papers · 1 filter
Experimental phase transition mapping for hydrogen above 300 K up to 300 GPa
Chang-Sheng Zha, Hanyu Liu, Zhongwu Wang +1
A vast amount of Raman spectroscopic data, obtained using diamond anvil cell technique under in situ high pressure-temperature conditions, has been used for mapping the phase trans…
Design and Synthesis of Clathrate LaB8 with Superconductivity
Liang Ma, Xin Yang, Guangtao Liu +6
Boron-based clathrate materials, typically with three-dimensional networks of B atoms, have tunable properties through substitution of guest atoms, but the tuning of B cages themse…
A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction
Xuecheng Shao, Jian Lv, Peng Liu +5
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization…
En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
Peiyu Zhang, Xue Li, Xin Yang +3
Recently, a host/guest clathrate SrB3C3 with sp3-bonded boron-carbon framework was synthesized at around 50 GPa. On the basis of electron count, the structure is understood as gues…
Prediction of high-Tc superconductivity in ternary lanthanum borohydrides
Xiaowei Liang, Aitor Bergara, Xudong Wei +7
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning wit…
Superconductivity in SrB3C3 clathrate
Li Zhu, Hanyu Liu, Maddury Somayazulu +12
We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations wit…
High-energy-density and superhard nitrogen-rich B-N compounds
Yinwei Li, Jian Hao, Hanyu Liu +2
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principl…
NH: A Novel Polymeric Hydronitrogen as a High Energy Density Material
Ketao Yin, Yanchao Wang, Hanyu Liu +2
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…
Nitrogen backbone oligomers
H. Wang, M. I. Eremets, I. Troyan +3
In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pre…
Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen
Hanyu Liu, John Tse, Yanming Ma
Systematic first-principles molecular dynamics (MD) simulations with long simulation times (7-13 ps) for phase IV of solid hydrogen using different supercell sizes of 96, 288, 576,…
Hardness of FeB4: Density functional theory investigation
Miao Zhang, Mingchun Lu, Yonghui Du +3
A recent experimental study reported the successful synthesis of an orthorhombic FeB4 with a high hardness of 62 GPa, which has reignited extensive interests on whether transition…
Anomalous melting behavior of solid hydrogen at high pressures
Hanyu Liu, E. R. Hernandez, Jun Yan +1
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseo…
Proton Transfer in Phase IV of Solid Hydrogen and Deuterium
Hanyu Liu, Yanming Ma
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated gre…
Hybrid Functional Study Rationalizes the Simple Cubic Phase of Calcium at High Pressures
Hanyu Liu, Wenwen Cui, Yanming Ma
Simple cubic (SC) phase has been long experimentally determined as the high-pressure phase III of elemental calcium (Ca) since 1984. However, recent density functional calculations…
Room-Temperature Structures of Solid Hydrogen at High Pressures
Hanyu Liu, Li Zhu, Wenwen Cui +1
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-press…
Quasi-molecular and atomic phases of dense solid hydrogen
Hanyu Liu, Hui Wang, Yanming Ma
The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Parti…
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
Xinyu Luo, Jihui Yang, Hanyu Liu +6
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we pred…