Elasticity of single-crystal calcite by first-principles calculations

Journal of Computational and Theoretical Nanoscience

Volumn 6, Issue 5, 2009, Pages 1181-1188

  Zhao, Junhua ^a,b   Zhou, Bin ^a   Liu, Baiguo ^a   Guo, Wanlin ^a  

^a NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Calcite; Density Functional Theory; Elastic Properties

Indexed keywords

ELASTIC PARAMETERS; ELASTIC PROPERTIES; EMPIRICAL MODEL; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; MECHANICAL BEHAVIOR; POISSON'S RATIO; SHEAR MODULUS; THEORETICAL FOUNDATIONS; YOUNG'S MODULUS;

CALCITE; CARBONATE MINERALS; ELASTIC CONSTANTS; ELASTIC MODULI; ELASTICITY; LITHIUM BATTERIES; POISSON RATIO; PROBABILITY DENSITY FUNCTION; SOLID STATE PHYSICS;

DENSITY FUNCTIONAL THEORY;

EID: 67449146288     PISSN: 15461955     EISSN: None     Source Type: Journal    
DOI: 10.1166/jctn.2009.1163     Document Type: Article

References (29)

1. S. Kamat, X. Su, R. Ballarini, and A. H. Heuer, Nature 405, 1036 (2000).
2. A. Majumder, A. Ghatak, and A. Sharma, Science 318, 5848 (2007).
3. L. T. Kuhn-Spearing, H. Kessler, E. Chateau, and R. Ballarini, J. Mater. Sci. 31, 6583 (1996).
4. B. J. F. Bruet, H. J. Qi, M. C. Boyce, R. Panas, K. Tai, L. Frick, and C. Ortiz, J. Mater. Res. 20, 2400 (2005).
5. S. Weiner, Am. Zool 24, 945 (1984).
6. W. Voight and L. der Kristallphysik, B. G. Teubner, Leipzig (1928).
7. J. Bhimasenachar, Proc. Indian Acad. Sci. 22, 199 (1945).
8. J. Reddy and S. V. Subrahmanyam, Acta Cryst. 13, 493 (1960).
9. L. Peselnick and R. A. Robie, J. Appl. Phys. 34, 2494 (1963).
10. D. P. Dandekar, J. Appl. Phys. 39, 2971 (1968).
11. R. F. S. Hearmon, The Elastic Constants of Crystals and Other Anisotropic Materials, edited by K. H. Hellwege and A. M. Hellwege, Landolt-Bornstein Tables, Springer-Verlag, Berlin (1979), New Series, Group III, Vol. 11, pp. 1-244.
12. D. Vo Thanh and A. Lacam, Phys. Earth Planet. Interiors 34, 195 (1984).
13. C. C. Chen, C. Cvb. Lin, L. G. Liu, S. V. Sinogeikin, and J. D. Bass, Am. Mineral 86, 1525 (2001).
14. A. Pavese, M. Catti, G. D. Price, and R. A. Jackson, Phys. Chem. Minerals 19, 80 (1992).
15. D. K. Fisler, J. D. Gale, and R. T. Cygan, Am. Mineral 85, 217 (2000).
16. L. Liu, C. C. Chen, and C. C. Lin, Phys. Chem. Minerals 32, 97 (2005).
17. B. B. Karki, G. J. Ackland, and J. Crain, J. Phys.: Condens. Matter. 9, 8579 (1997).
18. Z. G. Wu, X. J. Chen, V. V. Struzhkin, and R. E. Cohen, Phys. Rev. B 71, 214103 (2005).
19. Y. D. Dai, J. Z. Wang, and R. H. Wu, Biomineralogy, Petroleum Industry Press, Beijing, China (1994).
20. R. Hill, Proc. Phys. Soc. London 65, 349 (1952).
21. R. Hill, J. Mech. Phys. Solids 11, 357 (1963).
22. Y. C. Liang and Z. Fang, J. Phys.: Condens. Matter. 18, 8749 (2006).
23. K. Brugger, J. Appl. Phys. 36, 759 (1965).
24. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
25. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).
26. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996).
27. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
28. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
29. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).