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Xiaoli Wang
Linyi University
10Publications
8H-index
155Citations
Publications 10
Newest
#1Dongmei Li (JLU: Jilin University)H-Index: 20
#2Xiaoxin Wu (JLU: Jilin University)H-Index: 8
Last.Hongyang Zhu (JLU: Jilin University)H-Index: 19
view all 7 authors...
We present the in-situ X-ray diffraction studies of RbN3 up to 42.0 GPa at room temperature to supplement the high pressure exploration of alkali azides. Two pressure-induced phase transitions of α-RbN3 → γ-RbN3 → δ-RbN3 were revealed at 6.5 and 16.0 GPa, respectively. During the phase transition of α-RbN3 → γ-RbN3, lattice symmetry decreases from a fourfold to a twofold axis accompanied by a rearrangement of azide anions. The γ-RbN3 was identified to be a monoclinic structure with C2/m space gr...
17 CitationsSource
#1Xiaoli Wang (LYU: Linyi University)H-Index: 8
#2Jianfu Li (LYU: Linyi University)H-Index: 12
Last.Hai-Qing LinH-Index: 34
view all 5 authors...
Alkali metal azides can be used as starting materials in the synthesis of polymeric nitrogen, a potential high-energy-density material. The structural evolutionary behaviors of nitrogen in CsN3 have been studied up to 200 GPa using particle swarm optimization structure search combining with density functional theory. Three stable new phases with C2/m, P21/m, and P-1 structure at pressure of 6, 13, and 51 GPa are identified for the first time. The phase transition to chain like structure (P-1 pha...
17 CitationsSource
#1Xiaoxin Wu (JLU: Jilin University)H-Index: 8
#2Fengxian Ma (JLU: Jilin University)H-Index: 14
Last.Qiliang Cui (JLU: Jilin University)H-Index: 24
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In this study, high pressure infrared (IR) absorption and Raman scattering studies for ammonium azide (NH4N3) were carried out at room temperature up to 20 GPa and 22 GPa, respectively. For comparison and further assignment, the vibrational spectra at ambient conditions were calculated using CASTEP code, particularly for the far- and mid-IR modes. The recorded vibrational data consistently indicated a pressure-induced phase transition at 2.9 GPa. All observed vibrational modes maintained their i...
11 CitationsSource
#1Xiaoli Wang (LYU: Linyi University)H-Index: 8
#2Fubo Tian (JLU: Jilin University)H-Index: 14
Last.Tian Cui (JLU: Jilin University)H-Index: 33
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Two new metallic polymeric structures of nitrogen, Pnnm and Cccm, are found by means of the first-principles density functional theory and a random structure-searching method. Firstly, it is shown that the transition behavior of nitrogen from insulator to metal starts at a pressure of approximately 460 GPa at 0 K. The Pnnm phase becomes energetically favorable with respect to cubic gauche at 363 GPa, and then transforms to the Cccm structure at 884 GPa. Electron–phonon coupling calculations sugg...
6 CitationsSource
#1Jianfu Li (LYU: Linyi University)H-Index: 12
#2Xiaoli Wang (LYU: Linyi University)H-Index: 8
Last.Li Chen (LYU: Linyi University)H-Index: 11
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Abstract Based on density functional calculations, boron-adsorbed graphene has been found to be a kind of hydrogen-storage medium. B-adsorbed graphene has excellent hydrogen-storage capacity: when the B atoms are adsorbed on one side, the hydrogen-storage capacity is up to 10.10 wt% and when the adsorption is on both sides the capacity is up to 16.95 wt%. In each of these two cases, the hydrogen-storage capacity exceeds 6 wt%, surpassing the target of US Department of Energy (DOE). The calculate...
10 CitationsSource
#1Jianfu LiH-Index: 12
#2Xiaoli Wang (JLU: Jilin University)H-Index: 8
Last.Li ChenH-Index: 11
view all 5 authors...
With density functional theory, structural, electronic and mechanical properties of tantalum monocarbide (TaC) and tantalum mononitride (TaN) of the tungsten carbide (WC), nickel arsenide (NiAs), rock salt (NaCl), cesium chloride (CsCl), and zinc blende structure were investigated, respectively. Our results indicate that TaN of the WC-type structure (TaN-WC), which has a large bulk modulus, Young’s modulus, and a small Poisson’s ratio, is the most stable one among the considered compounds. The t...
13 CitationsSource
#1Liancheng Wang (JLU: Jilin University)H-Index: 8
#2Kuo Bao (JLU: Jilin University)H-Index: 10
Last.Guangtian Zou (JLU: Jilin University)H-Index: 50
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The structural and dynamical properties of solid ammonia borane were investigated by means of extensive density functional theory calculation up to 60 GPa. Molecular dynamics simulations suggest that the Cmc21 phase found by recent room-temperature x-ray diffraction experiments can be obtained from the Pmn21 structure at high pressure and low temperature. Two new high-pressure phases were found on further compression at room temperature. We also found that all three high-pressure phases have pro...
22 CitationsSource
#1Jianfu LiH-Index: 12
#2Xiaoli Wang (JLU: Jilin University)H-Index: 8
Last.Haigui Yang (Kyushu University)H-Index: 1
view all 6 authors...
Abstract Chemical bonding, elastic behavior, phase stability and hardness of TcB have been systematically studied with first-principles calculation. Results indicate that chemical bonding of TcB contains covalent, ionic and metallic components. Phase stability of TcB can be understood in terms of band filling, and hexagonal wurtzite structure is indicated to be more stable than others. Studies of hardness, elastic behavior and anti-compressibility demonstrate that there is no obvious connection ...
8 CitationsSource
#1Xiaoli Wang (JLU: Jilin University)H-Index: 8
#2Kuo Bao (JLU: Jilin University)H-Index: 10
Last.Tian Cui (JLU: Jilin University)H-Index: 33
view all 9 authors...
In this paper, we suggest a novel potential superhard material, a new carbon nitride phase consisted of sp3 hybridized bonds, possessing a cubic P213 symmetry (8 atoms/cell, labeled by cg-CN) which is similar to cubic gauche nitrogen (cg-N) by first-principles calculations. It is a metallic compound, while most of other superhard materials are insulators or semiconductors. The Vickers hardness of cg-CN is 82.56 GPa, and if we considered the negative effect of metallic component on hardness, it i...
25 CitationsSource
#1Xiaoli Wang (JLU: Jilin University)H-Index: 8
#2Fubo Tian (JLU: Jilin University)H-Index: 14
Last.Guangtian Zou (JLU: Jilin University)H-Index: 50
view all 6 authors...
The search for the stable single-bonded (polymeric) solid nitrogen attracted much attention in view of its potential application as a high energy density material. In this study, the stability of different candidate polymeric structures of nitrogen has been studied using ab initio calculations based on density-functional theory for the first time, from the angles of thermodynamic stabilities, mechanical stabilities, and dynamical stabilities in the pressure range from 0 to 360 GPa, respectively....
26 CitationsSource
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