Polymorphs of alumina predicted by first principles: Putting pressure on the ruby pressure scale

Science

Volumn 274, Issue 5294, 1996, Pages 1880-1882

  Thomson, Kendall T ^a   Wentzcovitch, Renata M ^b   Bukowinski, Mark S T ^c  

^a University of Minnesota   (United States)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM OXIDE; CHROMIUM;

ARTICLE; CHEMICAL STRUCTURE; ENTHALPY; PRESSURE VOLUME CURVE; PRIORITY JOURNAL; QUANTUM MECHANICS; X RAY SPECTROMETRY;

EID: 0030462968     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.274.5294.1880     Document Type: Article

References (40)

1. R. H. Insley, in Alumina Chemicals Science and Technology Handbook, L. D. Hart, Ed. (American Chemical Society, Westerville, OH, 1990), p. 293.
2. W. J. Nellis and C. S. Yoo, J. Geophys, Res. 95, 21749 (1990).
3. H.-K. Mao, J.-A. Xu, P. M. Bell, ibid 91, 4637 (1986).
4. J.-A. Xu, H.-K. Mao, P. M. Bell, Science 232, 1404 (1986).
5. P. M. Bell, H.-K. Mao, K. A. Goettel, ibid. 226, 542 (1984).
6. P. Richet, J.-A. Xu, H.-K. Mao, Phys. Chem. Min. 16, 207 (1988).
7. R. E. Cohen, Geophys Res. Lett. 14, 37 (1987).
8. H. Cynn, D. G. Isaak, R. E. Cohen, M. F. Nicol, O. L. Anderson, Am. Miner. 75, 439 (1990).
9. M. S. T. Bukowinski, A. Chizmeshya, G. H. Wolf, H. Zhang, Mol. Eng. 6, 81 (1996).
10. F. C. Marton and R. E. Cohen, Am. Miner. 79, 789 (1994). The authors derived a transition pressure of 86 ± 6 GPa for two k-points and 91 ± 6 GPa for ten k-points.
11. b = 2.00 au (p-locality) for oxygen and aluminum, respectively, and special care was taken to prevent core overlap at the highest pressures investigated (450 GPa).
12. R. M. Wentzcovitch, in Quantum Theory of Real Materials, J. R. Chelikowsky and S. G. Louie, Eds. (Kluwer Academic, Dordrecht, Netherlands, 1996), p. 113.
13. S. Lundqvist and N. H. March, Theory of the lnho-mogeneous Electron Gas (Plenum, London, 1987).
14. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45 566 (1981); J. P. Perdew and A. Zunger, Phys, Rev. B 23, 5048 (1981).
15. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45 566 (1981); J. P. Perdew and A. Zunger, Phys, Rev. B 23, 5048 (1981).
16. R. M. Wentzcovitch, Phys. Rev. B1 44, 2358 (1991).
17. _, J. L. Martins, G. D. Price, Phys. Rev. Lett. 70, 3947 (1993).
18. M. T. Yin and M. L. Cohen, ibid. 45, 1004 (1980).
19. R. M. Wentzcovitch, N. L. Ross, D. G. Price, Phys. Earth Planet. Int. 90, 101 (1995).
20. R. D. Shannon and C. T. Prewitt, J. Solid State Chem. 2, 134 (1970).
21. C. W. F. T. Pistorius, Prog. Solid State Chem. 11, 1 (1976).
22. R. Hemley and R. Cohen, Ann. Rev. Earth Planet. Sci. 20, 553 (1992).
23. A. Glazer, Acta Crystallogr. 28, 3384 (1972).
24. Derighetti et al., ibid. 18, 557 (1965); R. D. Burbank, J. Appl. Cryst. 3, 112 (1970); M. Marezio, P. D. Dernier, J, P. Remeika, J. Solid State Chem. 4, 11 (1972).
25. Derighetti et al., ibid. 18, 557 (1965); R. D. Burbank, J. Appl. Cryst. 3, 112 (1970); M. Marezio, P. D. Dernier, J, P. Remeika, J. Solid State Chem. 4, 11 (1972).
26. Derighetti et al., ibid. 18, 557 (1965); R. D. Burbank, J. Appl. Cryst. 3, 112 (1970); M. Marezio, P. D. Dernier, J, P. Remeika, J. Solid State Chem. 4, 11 (1972).
27. F. Birch, J. Geophys. Res. 83, 1257 (1978).
28. L. W. Finger and R. M. Hazen, J. Appl. Phys. 49, 5823 (1978).
29. 3 perovskites, the c/a and b/a unit cell ratios increase with increasing pressure.
30. A. P. Jephcoat, R. J. Hemley, H. K. Mao, K. A. Goettel, Physica B 150, 116 (1988).
31. J. S. Yu, Appl. Sci. Res. 19, 220 (1968).
32. C. S. Yoo, N. C. Holmes, E. See, in Shock Compression of Condensed Matter - 1991, S. Schmidt, R. D. Dick, J. W. Forbes, D. G. Pasker, Eds. (North-Holland, Amsterdam, 1992), pp. 733-736.
33. H. K. Mao, K. A. Goettel, P. M. Bell, in Solid State Physics Under pressure, S. Minomura, Ed. (Terra, Tokyo, 1985), p. 11.
34. T. Gasparik, Eos 69, 1451 (1988).
35. The ruby scale was calibrated against x-ray diffraction measurements of metal standards up to 180 GPa under non-hydrostatic conditions (5) and up to 110 GPa under quasihydrostatic conditions (33). Since our proposed transformation is within the above pressure range, in situ calibrations conducted at elevated pressures may have already taken into account any phase transformation that might have occurred.
36. R. J. Hemley et al., Phys. Rev. B 39 11827 (1989).
37. H. d'Amour, D. Schiferl, W. Denner, H. Schulz, W. B. Holzapfel, J. Appl. Phys 49, 4411 (1978).
38. CRC Handbook of Chemistry and Physics, R. C. Weast, Ed. (CRC Press, Boca Raton, FL, ed. 66, 1985).
39. o = 2.0 was chosen to give a peak width comparable to that of (27).
40. We thank R. Hemley for helpful comments on the manuscript. This research was supported by the Minnesota Supercomputer Center, the Center for Interfacial Engineering (an NSF Engineering Research Center) and through the National Science Foundation [awards EAR-9628199 (R.M.W.) and EAR-9526927 (M.S.T.B.)].