2008 CASTEP发表文章汇总

171. J. Zhao, F.L. Meng, W.T. Zheng, A. Li and Q. Jiang, Theoretical investigation of atomic-scale (001) twinned martensite in

the NiTi alloy, Materials Letters 62 (2008) 964–966 ( abstract )

172. Hai-Long Jiang and Jiang-Gao Mao, Syntheses, crystal structures and optical properties of the first strontium selenium(IV)

and tellurium(IV) oxychlorides: Sr3(SeO3)(Se2O5)Cl2 and Sr4(Te3O8)Cl4, Journal of Solid State Chemistry 181 (2008) 345–354 ( abstract )

173. Bin Wen, Jijun Zhao, Fudong Bai and Tingju Li, First-principle studies of Al-Ru intermetallic compounds,

Intermetallics 16 (2008) 333–339 ( abstract )

174. Jun-ichi Tani and Hiroyasu Kido, First-principles and experimental studies of impurity doping into Mg2Si,

Intermetallics 16 (2008) 418–423

175. Jiemin Wang, Jingyang Wang, Yanchun Zhou and Chunfeng Hu, Phase stability, electronic structure and mechanical

properties of ternary-layered carbide Nb4AlC3: An ab initio study, Acta Materialia 56 (2008) 1511–1518 ( abstract ) 176. Z.J. Lin et al., Atomic-scale microstructure and elastic properties of quaternary Zr-Al-Si-C ceramics,

Acta Materialia 56 (2008) 2022–2031 ( abstract )

177. Jing Zhu et al., Crystal and band structures, and optical characterizations of sodium rare earth phosphates NaLnP2O7 and

NaLn(PO3)4 (Ln = Ce, Eu), Journal of Alloys and Compounds 454 (2008) 419–426 ( abstract )

178. X.D. Dai, J.H. Li and B.X. Liu, Effects of Ni, Ti and Hf on the glass forming ability of the Ni-Ti-Hf ternary alloys,

Journal of Alloys and Compounds 456 (2008) 358–363 ( abstract )

179. H.P. Xiang, X.J. Liu, X.F. Hao, b, J. Meng and Z.J. Wu, Structural stability and electronic properties of Ba2MIrO6 (M = La,

Y) by first principles, Journal of Alloys and Compounds 457 (2008) 571–577 ( abstract )

180. Hai-Long Jiang, Shu-Ping Huang, Yang Fan, Jiang-Gao Mao, Wen-Dan Cheng, Explorations of New Types of

Second-Order Nonlinear Optical Materials in Cd(Zn)-VV-TeIV-O Systems, Chemistry - A European Journal 14 (2008) 1972–1981 ( abstract )

181. Run Long et al., Effect of B-complexes on lattice structure and electronic properties in heavily boron-doped diamond,

Diamond and Related Materials 17 (2008) 234–239 ( abstract )

182. Bin Wen, Jijun Zhao, Michael J. Bucknum, Pingkun Yao and Tingju Li, First-principles studies of diamond polytypes,

Diamond and Related Materials 17 (2008) 356–364 ( abstract )

183. J. Hernandez-Paredes, D. Glossman-Mitnik, H.E. Esparza-Ponce, M.E. Alvarez-Ramos and A. Duarte-Moller,

Band structure, optical properties and infrared spectrum of glycine-sodium nitrate crystal,

Journal of Molecular Structure 875 (2008) 295–301 ( abstract )

184. Hu Cui-E, Sun Li-Li, Zeng Zhao-Yi and Chen Xiang-Rong, Pressure and Temperature Induced Phase Transition of ZnS

from First-Principles Calculations, Chinese Phys. Lett. 25 (2008) 675–678 ( abstract )

185. Lian Dan et al., High-Pressure Behaviour of β-HMX Crystal Studied by DFT-LDA,

Chinese Phys. Lett. 25 (2008) 899–902 ( abstract)

186. Chen Xiang-Rong, Hu Cui-E, Zeng Zhao-Yi and Cai Ling-Cang, First-Principles Calculations for Elastic Properties of ZnS

under Pressure, Chinese Phys. Lett. 25 (2008) 1064–1067 ( abstract)