Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study
作者： Hui Li , Litong Zhang , Qingfeng Zeng , Junjie Wang , Laifei Cheng
DOI: 10.1016/J.COMMATSCI.2010.06.027
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摘要: The existences of potential crystal structures of ZrB and ZrB2 are studied by means of first-principles molecular dynamics calculations. The face-centered cubic ZrB (space group Fm …
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M. M. Opeka, I. G. Talmy, J. A. Zaykoski, Oxidation-based materials selection for 2000°C + hypersonic aerosurfaces: Theoretical considerations and historical experience Journal of Materials Science. ,vol. 39, pp. 5887- 5904 ,(2004) , 10.1023/B:JMSC.0000041686.21788.77
Yongqing Cai, Litong Zhang, Qingfeng Zeng, Laifei Cheng, Yongdong Xu, First-principles study of vibrational and dielectric properties of β − Si 3 N 4 Physical Review B. ,vol. 74, pp. 174301- ,(2006) , 10.1103/PHYSREVB.74.174301
J.S. Haggerty, J.L. O'Brien, J.F. Wenckus, Growth and characterization of single crystal ZrB2 Journal of Crystal Growth. ,vol. 3, pp. 291- 294 ,(1968) , 10.1016/0022-0248(68)90156-5
J. Christian Schön, Martin Jansen, First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization Angewandte Chemie. ,vol. 35, pp. 1286- 1304 ,(1996) , 10.1002/ANIE.199612861
Y. CHAMPION, S. HAGÈGE, Y. CHAMPION, Structural analysis of phases and heterophase interfaces in the zirconium-boron system Journal of Materials Science. ,vol. 33, pp. 4035- 4041 ,(1998) , 10.1023/A:1004470817744
Xiao-Bing Wang, De-Cheng Tian, Li-Long Wang, THE ELECTRONIC-STRUCTURE AND CHEMICAL-STABILITY OF THE ALB2-TYPE TRANSITION-METAL DIBORIDES Journal of Physics: Condensed Matter. ,vol. 6, pp. 10185- 10192 ,(1994) , 10.1088/0953-8984/6/46/034
Junjie Wang, Litong Zhang, Qingfeng Zeng, Gérard L. Vignoles, Laifei Cheng, Alain Guette, Adsorption of atomic and molecular oxygen on 3C-SiC(111) and ( 1 ¯ 1 ¯ 1 ¯ ) surfaces: A first-principles study Physical Review B. ,vol. 79, pp. 125304- ,(2009) , 10.1103/PHYSREVB.79.125304
F. J. DiSalvo, Solid-State Chemistry: A A Rediscovered Chemical Frontier Science. ,vol. 247, pp. 649- 655 ,(1990) , 10.1126/SCIENCE.247.4943.649
H.M. Chen, F. Zheng, H.S. Liu, L.B. Liu, Z.P. Jin, Thermodynamic assessment of B–Zr and Si–Zr binary systems Journal of Alloys and Compounds. ,vol. 468, pp. 209- 216 ,(2009) , 10.1016/J.JALLCOM.2008.01.061
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865