Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Xiang Hui Chang"'
Publikováno v:
Journal of Applied Physics. 133
The bond breaking of energetic materials under the action of temperature and pressure has always been a key step in understanding the explosive mechanism of energetic materials. In this work, we use the mean square shift of atoms and the theoretical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50cc85de75c1f4d5e8e2eaef834efb63
https://doi.org/10.1063/5.0148260
https://doi.org/10.1063/5.0148260
Autor:
Wen-Guang Li, Yun-Dan Gan, Zhi-Xin Bai, Xing-Han Li, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu, Dan Hong, Xiang-Hui Chang
Publikováno v:
Physical Chemistry Chemical Physics. 24:4462-4474
The structural, electronic and vibrational properties of solid carbon dioxide phases (I, II, III, and IV) under high pressure are studied using first-principles calculations. The calculated structural parameters are in good agreement with the experim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6f2981b8116f51edf025ed9f9c00b7e
https://doi.org/10.1039/d1cp04421d
https://doi.org/10.1039/d1cp04421d
Publikováno v:
International Journal of Modern Physics B. 36
Based on the first-principles density-functional theory, the structural, electronic, elastic and dielectric properties of RbLi2(NH[Formula: see text], LiH and LiNH2 are calculated. We have analyzed the bond information in detail, where the atom Li in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d805b91bfd09e621026dae28e4e5d414
https://doi.org/10.1142/s0217979222500746
https://doi.org/10.1142/s0217979222500746
Autor:
Ming-Jian Zhang, Zhi-Xin Bai, Fu-Sheng Liu, Sheng-Hai Zhu, Bin Tang, Qi-Jun Liu, Cheng-Lu Jiang, Mi Zhong, Xiang-Hui Chang
Due to the diversity of solid nitrogen structure, its phase transition has been a hot topic for many scientists. Herein, we first studied the structural softening of rhombohedral solid nitrogen under pressure using first-principles calculations. Then
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25b615355654886d989e065320d3388d
https://doi.org/10.21203/rs.3.rs-670245/v1
https://doi.org/10.21203/rs.3.rs-670245/v1
Autor:
Xiang-Hui Chang, Yun-Dan Gan, Wen-Guang Li, Fu-Sheng Liu, Ming-Jian Zhang, Zhi-Xin Bai, Qi-Jun Liu, Bin Tang
Publikováno v:
Journal of Molecular Modeling. 27
In recent years, the important energetic material triaminoguanidinium nitrate (TAGN) has been widely used, and the process of synthesizing TAGN has become more and more perfect. However, there are relatively few theoretical studies on TAGN. This pape
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42f20abb1503141ea0a23f9f9d215cc7
https://doi.org/10.1007/s00894-021-04803-3
https://doi.org/10.1007/s00894-021-04803-3
Publikováno v:
Journal of Molecular Modeling. 26
The structural and electronic properties of (100) surface for nitromethane (NM) are studied using density functional theory (DFT) with the generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE). Molecular vacancy and ethyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::364de95541bdc4f4098371efc375df98
https://doi.org/10.1007/s00894-020-04476-4
https://doi.org/10.1007/s00894-020-04476-4
Autor:
Zhi-Xin, Bai, Wei, Zeng, Bin, Tang, Dai-He, Fan, Qi-Jun, Liu, Cheng-Lu, Jiang, Xiang-Hui, Chang
Publikováno v:
Journal of molecular modeling. 26(8)
The structural and electronic properties of (100) surface for nitromethane (NM) are studied using density functional theory (DFT) with the generalized gradient approximation and Perdew-Burke-Ernzerhof functional (GGA-PBE). Molecular vacancy and ethyl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bbeac8e9c3d1d336d60a06dac3211320
https://pubmed.ncbi.nlm.nih.gov/32681287
https://pubmed.ncbi.nlm.nih.gov/32681287
Autor:
Miao Zhang, Wei Yun, Sheng-Hai Zhu, Han Qin, Bin Tang, Mi Zhong, Xiang-Hui Chang, Dai-He Fan, Liu Qijun, Liu Fusheng, Tao Zhu
Publikováno v:
Europhysics Letters. 133:67004
The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature (Tc) and elec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b09ee68407072b42fcdc5b0faaec47ee
https://doi.org/10.1209/0295-5075/133/67004
https://doi.org/10.1209/0295-5075/133/67004
Publikováno v:
Solid State Sciences. 105:106261
We perform the first-principles calculation based on density-functional theory (DFT) to study the structural, electronic and mechanical properties of two MgSiO3 polymorphs (trigonal R‾3 and monoclinic P21/c) under pressure. The optimized lattice pa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b7669578e2c4a065635d769b381a257
https://doi.org/10.1016/j.solidstatesciences.2020.106261
https://doi.org/10.1016/j.solidstatesciences.2020.106261
Autor:
Bin Tang, Gao-Min Wang, Mi Zhong, Xia Xu, Wei-Hong Liu, Dai-He Fan, Qi-Jun Liu, Xiang-Hui Chang, Wei Zeng
Publikováno v:
physica status solidi (b). 257:2000083
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::abaa3197dbae82f2e512f22e55853599
https://doi.org/10.1002/pssb.202000083
https://doi.org/10.1002/pssb.202000083