Crystal structures and mechanical properties of M (Mg, Sr, Ba, La)xCa1-xB6 solid solution: A first principles study

Ceramics International

Volumn 42, Issue 6, 2016, Pages 6632-6639

  Luo, Kan ^a,b   Qiao, Yingjie ^b   He, Shihong ^a,c   Zha, Xian Hu ^a   Huang, Qing ^a   He, Jian ^d   Lin, Cheng Te ^a   Du, Shiyu ^a  

^a NINGBO INSTITUTE OF MATERIALS TECHNOLOGY AND ENGINEERING   (China)

^b HARBIN ENGINEERING UNIVERSITY   (China)

^c State Nuclear Power Research Institute   (China)

^d DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

Calcium hexaboride; First principles; Mechanical properties; Solid solution

Indexed keywords

CALCIUM; CALCULATIONS; ELECTRONIC STRUCTURE; LATTICE CONSTANTS; MECHANICAL PROPERTIES; SHEAR FLOW;

D ELECTRONS; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HEXABORIDES; MULLIKEN CHARGES; SOLID SOLUTION SYSTEM;

SOLID SOLUTIONS;

EID: 84955496642     PISSN: 02728842     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ceramint.2016.01.002     Document Type: Article

References (45)

1. 6 Z. Phys. B 102 1997 337 345
2. R.W. Johnson, and A.H. Daane Electron requirements of bonds in metal borides J. Chem. Phys. 38 1963 425 432
3. T.T. Xu, J. Zheng, A.W. Nicholls, S. Stankovich, R.D. Piner, and R.S. Ruoff Single-crystal calcium hexaboride nanowires: synthesis and characterization Nano Lett. 4 2004 2051 2055
4. 6 under pressure from first principles Physica B 406 2011 4476 4482
5. 6: a new semiconducting material for spin electronics Phys. Rev. Lett. 87 2001 16401
6. 6 studied by angle-resolved photoemission spectroscopy Phys. Rev. Lett. 90 2003 27202
7. S. Massidda, A. Continenza, T.M. Pascale, and R. Monnier Electronic structure of divalent hexaborides Z. Phys. B 102 1996 83 89
8. 2- Solid State Sci. 3 2001 321 327
9. M. Gürsoy, M. Takeda, and B. Albert High-pressure densified solid solutions of alkaline earth hexaborides (Ca/Sr, Ca/Ba, Sr/Ba) and their high-temperature thermoelectric properties J. Solid State Chem. 221 2015 191 195
10. 6 Phys. Rev. B 15 1977 1859 1866
11. 6 Phys. Rev. B 64 2001 233105
12. 6 (A=Ca and Sr) Phys. Rev. B 66 2002 64407
13. 6 J. Phys. Soc. Jpn. 72 2003 2097 2102
14. 6: a first-principles investigation Ceram. Int. 40 2014 15997 16002
15. H. Ripplinger, K. Schwarz, and P. Blaha Electronic structure calculations of hexaborides and boron carbide J. Solid State Chem. 133 1997 51 54
16. P. Hohenberg, and W. Kohn Inhomogeneous electron gas Phys. Rev. 136 1964 B864 B871
17. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I. Probert, K. Refson, and M.C. Payne First principles methods using CASTEP Z. Krist. 220 2005 567 570
18. M.D. Segall, P.J. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, and M.C. Payne First-principles simulation: ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 14 2002 2717
19. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
20. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 1992 6671 6687
21. W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. 140 1965 A1133 A1138
22. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 1990 7892 7895
23. H.J. Monkhorst, and J.D. Pack Special points for brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
24. B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen Relaxation of crystals with the quasi-Newton method J. Comput. Phys. 131 1997 233 240
25. J. Heyd, G.E. Scuseria, and M. Ernzerhof Hybrid functionals based on a screened coulomb potential J. Chem. Phys. 118 2003 8207 8215
26. M. Marsman, J. Paier, A. Stroppa, and G. Kresse Hybrid functionals applied to extended systems J. Phys.: Condens. Matter 20 2008 64201
27. 6: data from microXRD J. Appl. Crystallogr. 38 2005 757 759
28. B. Huang, Y. Duan, Y. Sun, M. Peng, and S. Chen Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations J. Alloy. Compd. 635 2015 213 224
29. x) alloys. Comput. Mater. Sci. 59 2012 87 93
30. 2GeC and their substitutional solid solutions Comput. Mater. Sci. 74 2013 40 49
31. R.D. Shannon Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Acta Crystallogr. A 32 1976 751 767
32. 6 Phys. Rev. B 72 2005 235101
33. J. Yang, J. Long, L. Yang, and D. Li First-principles investigations of the physical properties of binary uranium silicide alloys J. Nucl. Mater. 443 2013 195 199
34. C. Zhang, P. Han, J. Li, M. Chi, L. Yan, Y. Liu, X. Liu, and B. Xu First-principles study of the mechanical properties of NiAl microalloyed by M (Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd) J. Phys. D: Appl. Phys. 41 2008 95410
35. A.G. Van Der Geest, and A.N. Kolmogorov Stability of 41 metal-boron systems at 0 GPa and 30 GPa from first principles Calphad 46 2014 184 204
36. 2(0001) heterojunctions from first-principles calculation Mol. Phys. 113 2015 1794 1801
37. S.F. Pugh XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals Philos. Mag. 45 1954 823 843
38. 3 Mater. Lett. 62 2008 3084 3086
39. R.S. Mulliken Electronic population analysis on LCAO-MO molecular wave functions. I. J. Chem. Phys. 23 1955 1833 1840
40. F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian Hardness of covalent crystals Phys. Rev. Lett. 91 2003 15502
41. A. ͆imůnek, and J. Vackář Hardness of covalent and ionic crystals: first-principle calculations Phys. Rev. Lett. 96 2006 85501
42. F. Gao Theoretical model of intrinsic hardness Phys. Rev. B 73 2006 132104
43. 6 nanowires using the HCTH functional J. Phys. Chem. C 113 2009 15384 15389
44. 6 single crystals synthesized under high pressure and temperature J. Alloy. Compd. 509 2011 7927 7930
45. 6 nanowires Appl. Phys. Lett. 92 2008 173121