| [1] |
Hu Ting-He, Li Zhi-Hao, Zhang Qian-Fan. First principles and molecular dynamics simulations of effect of dopants on properties of high strength steel for hydrogen storage vessels. Acta Physica Sinica,
2024, 73(6): 067101.
doi: 10.7498/aps.73.20231735
|
| [2] |
Lu Xin, Xie Meng-Lin, Liu Jing, Jin Wei, Li Chun, Georgios Lefkidis, Wolfgang Hübner. First-principles study of ultrafast spin dynamics in FemB20 (m = 1, 2) clusters. Acta Physica Sinica,
2021, 70(12): 127505.
doi: 10.7498/aps.70.20210056
|
| [3] |
. First principles study of Fe atom adsorbed biphenylene monolayer. Acta Physica Sinica,
2021, (): .
doi: 10.7498/aps.70.20211631
|
| [4] |
Zhao Yu-Na, Cong Hong-Lu, Cheng Shuang, Yu Na, Gao Tao, Ma Jun-Gang. First-principles study of lattice dynamical and thermodynamic properties of Li2NH. Acta Physica Sinica,
2019, 68(13): 137102.
doi: 10.7498/aps.68.20190139
|
| [5] |
Zhang Heng, Huang Yan, Shi Wang-Zhou, Zhou Xiao-Hao, Chen Xiao-Shuang. First-principles study on the diffusion dynamics of Al atoms on Si surface. Acta Physica Sinica,
2019, 68(20): 207302.
doi: 10.7498/aps.68.20190783
|
| [6] |
Wang Yan-Cheng, Qiu Wu-Jie, Yang Hong-Liang, Xi Li-Li, Yang Jiong, Zhang Wen-Qing. Thermal transport and microscopic dynamics in filled skutterudite YbFe4Sb12 studied by ab initio molecular dynamics simulation. Acta Physica Sinica,
2018, 67(1): 016301.
doi: 10.7498/aps.67.20171406
|
| [7] |
Wei Hong-Qing, Long Zhi-Lin, Xu Fu, Zhang Ping, Tang Yi. Study of Cu45Zr55-xAlx (x=3, 7, 12) bulk metallic glasses by ab-initio molecular dynamics simulation. Acta Physica Sinica,
2014, 63(11): 118101.
doi: 10.7498/aps.63.118101
|
| [8] |
Li Guo-Qi, Zhang Xiao-Chao, Ding Guang-Yue, Fan Cai-Mei, Liang Zhen-Hai, Han Pei-De. Study on the atomic and electronic structures of BiOCl{001} surface using first principles. Acta Physica Sinica,
2013, 62(12): 127301.
doi: 10.7498/aps.62.127301
|
| [9] |
Lu Zhi-Wen, Zhong Zhi-Guo, Liu Ke-Tao, Song Hai-Zhen, Li Gen-Quan. First-principles calculations of microstructure and thermodynamic properties of the intermetallic compound in Ag-Mg-Zn alloy under high pressure and high temperature. Acta Physica Sinica,
2013, 62(1): 016106.
doi: 10.7498/aps.62.016106
|
| [10] |
Wang Hai-Yan, Li Chang-Yun, Gao Jie, Hu Qian-Ku, Mi Guo-Fa. First-principles studies of the structural and thermodynamic properties of TiAl3 under high pressure. Acta Physica Sinica,
2013, 62(6): 068105.
doi: 10.7498/aps.62.068105
|
| [11] |
Zeng Xiang-Ming, Yan Hui-Jun, Ouyang Chu-Ying. First principles investigation of dynamic performance in the process of lithium intercalation into black phosphorus. Acta Physica Sinica,
2012, 61(24): 247101.
doi: 10.7498/aps.61.247101
|
| [12] |
Zhang Wei, Chen Wen-Zhou, Jiang Zhen-Yi. First-principles study of lattice dynamic of IrTi alloy. Acta Physica Sinica,
2012, 61(14): 148105.
doi: 10.7498/aps.61.148105
|
| [13] |
Wang Mang-Mang, Ning Hua, Tao Xiang-Ming, Tan Ming-Qiu. Density-functional theory investigation of atomic geometryand oxygen adsorption of Au(110) surface. Acta Physica Sinica,
2011, 60(4): 047301.
doi: 10.7498/aps.60.047301
|
| [14] |
Li Xue-Mei, Han Hui-Lei, He Guang-Pu. Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles. Acta Physica Sinica,
2011, 60(8): 087104.
doi: 10.7498/aps.60.087104
|
| [15] |
Xin Xiao-Gui, Chen Xiang, Zhou Jing-Jing, Shi Si-Qi. A first principles study of the lattice dynamics property of LiFePO4. Acta Physica Sinica,
2011, 60(2): 028201.
doi: 10.7498/aps.60.028201
|
| [16] |
Wang Zhi-Gang, Zhang Yang, Wen Yu-Hua, Zhu Zi-Zhong. First-principles calculation of structural stability and electronic properties of ZnO atomic chains. Acta Physica Sinica,
2010, 59(3): 2051-2056.
doi: 10.7498/aps.59.2051
|
| [17] |
Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi. Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study. Acta Physica Sinica,
2010, 59(5): 3426-3431.
doi: 10.7498/aps.59.3426
|
| [18] |
Wang Hai-Yan, Cui Hong-Bao, Li Chang-Yun, Li Xu-Sheng, Wang Kuang-Fei. First-principles studies of the phase transition and thermodynamic properties of AlAs. Acta Physica Sinica,
2009, 58(8): 5598-5603.
doi: 10.7498/aps.58.5598
|
| [19] |
Yuan Zhe, He Chun-Long, Wang Xiao-Lu, Liu Hai-Tao, Li Jia-Ming. First-principle molecular dynamics study of clusters:optimum valence bond scheme. Acta Physica Sinica,
2005, 54(2): 628-635.
doi: 10.7498/aps.54.628
|
| [20] |
Gong Xin-Gao. . Acta Physica Sinica,
1995, 44(6): 885-896.
doi: 10.7498/aps.44.885
|
下载:
