Simulation of crystals with chemical disorder at lattice sites

Molecular Modeling for the Design of Novel Performance Chemicals and Materials

Volumn , Issue , 2012, Pages 303-326

  Grau Crespo, Ricardo ^a   Waghmare, Umesh V ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84929354778     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1201/b11590     Document Type: Chapter

References (49)

1. Becker, U., Fernandez-Gonzalez, A., Prieto, M., Harrison, R. and Putnis, A. 2000. Direct calculation of thermodynamic properties of the barite/celestite solid solution from molecular principles. Phys. Chem. Miner. 27: 291.
2. Bellaiche, L. and Vanderbilt, D. 2000. Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites. Phys. Rev. B. 61: 7877.
3. 3 solid solutions. Phys. Chem. Chem. Phys. 11: 808.
4. Braun, P. B. 1952. A superstructure in spinels. Nature 170: 1123.
5. Burton, B. P., Tinte, S., Cockayne, E. J., and Waghmare U. V. 2006. First-principles based simulations of relaxor ferroelectrics. Phase Trans. 79: 91.
6. 2 solid solutions in near-critical water. Chem. Commun. 901.
7. 2 (x = 0 – 1) solid solutions. J. Mater. Chem. 11: 561.
8. Catlow, C. R. A. 1997. Computer Modelling in Inorganic Crystallography. Academic Press Limited, London.
9. Dick, B. G., and Overhauser, A.W. 1958. Theory of the dielectric constant of alkali halide crystals. Phys. Rev. 112: 90.
10. Dove, M. T. 1993. Introduction to Lattice Dynamics. Cambridge University Press, Cambridge.
11. Dronskowski, R. 2001. The little maghemite story: A classic functional material. Adv. Func. Mater. 11: 27.
12. 2 system. Scripta Metall. Mater. 31: 327.
13. Friedlmeier, G., and Groll, M. 1997. Experimental analysis and modelling of the hydriding kinetics of Ni-doped and pure Mg. J. Alloys Comp. 550: 253.
14. Fukai, Y. 2005. The Metal–Hydrogen System, 2nd ed. Springer, Berlin.
15. Gale, J. D. 1997. GULP: A computer program for the symmetry-adapted simulation of solids. J. Chem. Soc. Faraday Trans. 93: 629.
16. Gale, J. D. 2005. GULP: Capabilities and prospects. Z. Kristallogr. 220: 552.
17. Gale, J. D., and Rohl, A. L. 2003. The General Utility Lattice Program (GULP). Mol. Sim. 29: 291.
18. Garvie, R. C. 1970. Oxides of Rare Earths, Titanium, Zirconium, Hafnium, Niobium, and Tantalum. In High temperature oxides. Part II. Ed. M. A. Alper, Academic Press, San Diego, CA.
19. Grau-Crespo, R., et al. 2007. Symmetry-adapted configurational modelling of fractional site occupancy in solids. J. Phys. Condens. Matter 19: 256201.
20. 2 from first-principles calculations and grand-canonical statistical mechanics. Phys. Rev. B 80: 174117.
21. 3 (maghemite): A theoretical investigation. J. Phys. Condens. Matter 22: 255401.
22. Grau-Crespo, R., et al. 2011. Phase separation and surface segregation in ceria-zirconia solid solutions. Proc. Royal Soc. A Math. Phys. Eng Sci. DOI:10.1098/rspa.2010.0512
23. Haabgood, M., Grau-Crespo, R. and Price, S. L. 2011. Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. Phys. Chem. Chem. Phys. 13: 9590.
24. 2: A new route to superior hydrogen storage materials. Chem. Comm. 2823.
25. 3 nanoparticles and vacancy ordering: An in situ X-ray powder diffraction study. J. Solid State Chem. 180: 180.
26. Kresse, G., and Furthmuller, J. 1996a. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mater. Sci. 6: 15.
27. Kresse, G., and Furthmuller, J. 1996b. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54: 11169.
28. 3. Phys. Rev. B 82: 05411.
29. Landau, D. P., and Binder, K. 2009. A Guide to Monte-Carlo Simulations in Statistical Physics. University Press, Cambridge.
30. Lee, T. A., Stanek, C. R., McClellan, K. J., Mitchell, J. N. and Navrotsky, A. 2008. Enthalpy of formation of the cubic fluorite phase in the ceria–zirconia system. J. Mater. Res. 23: 1105.
31. 3 nanoparticles. J. Phys. - Condens. Mat. 20: 204133.
32. Lewis, G. V., and Catlow, C. R. A. 1985. Potential models for ionic oxides. J. Phys. C Solid State Phys. 18: 1149.
33. Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H. and Teller, E. 1953. Equation of state calculations by fast computing machines. J. Chem. Phys. 21: 1087.
34. Navrotsky, A., Benoist, L., and Lefebvre, H. 2005. Direct calorimetric measurement of enthalpies of phase transitions at 2000 degrees–2400 degrees C in yttria and zirconia. J. Am. Ceramic Soc. 88: 2942.
35. Pankhurst, Q. A., Connolly, J., Jones, S. K. and Dobson, J. 2003. Applications of magnetic nanoparticles in biomedicine. J. Phys. D.-Appl. Phys. 36: R167.
36. Prieto, M. 2009. Thermodynamics of solid solution-aqueous solution systems. Thermodynam. Kinet. Water- Rock Interact. 70: 47.
37. Rudman, P. S. 1979. Hydrogen-diffusion-rate-limited hydriding and dehydriding kinetics. J. Appl. Phys. 50: 7195.
38. Ruiz-Hernandez, S. E., et al. 2010. Thermochemistry of strontium incorporation in aragonite from atomistic simulations. Geochim. Cosmochim. Acta 74: 1320.
39. Sastri, M. V. C., Viswanathan, B., and Achyuthlal Babu, R. S. 1998. Kinetics of Metal Hydride Formation and Decomposition in Metal Hydrides: Fundamentals and Applications. Ed. M.V.C. Sastri. Springer-Verlag, New York.
40. Shannon, R. D. 1976. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr. A32: 751.
41. 3 - synchrotron X-ray-powder diffraction and high-resolution electron-microscopy studies. J. Appl. Crystallogr. 28: 141.
42. Sluiter, M. H. F., Kawazoe, Y., Sharma, P., Inoue, A., Raju, A. R., Rout, C., and Waghmare, U. V. 2005. Firstprinciples based design and experimental evidence for a ZnO-based ferromagnet at room temperature, Phys. Rev. Lett. 94: 187204.
43. Stampfer, J. F., Holley, C. E., and Suttle, J. F. 1960. The magnesium hydride system. J. Am. Chem. Soc. 82: 3504.
44. Todorov, I. T., Allan, N. L., Lavrentiev, M. Y., Freeman, C. L., Mohn, C. E. and Purton, J. A. 2004. Simulation of mineral solid solutions at zero and high pressure using lattice statics, lattice dynamics and Monte Carlo methods. J. Phys. Condens. Matter 16: S2751.
45. 3, Phys. Rev. B 81: 212101.
46. van de Walle, A., and Ceder, G. 2002. The effect of lattice vibrations on substitutional alloy thermodynamics. Rev. Mod. Phys. 74: 11.
47. Vigeholm, B., Kjoller, J., Larsen, B. and Pedersen, A. S. 1983. Formation and decomposition of magnesium hydride. J. Less Common Metals 89: 135.
48. Waychunas, G. A. 1991. Crystal chemistry of oxides and oxyhydroxides. Rev. Mineral. Geochem. 25: 11.
49. Zunger, A., Wei, S. H., Ferreira, L. G. and Bernard, J. E. 1990. Special quasirandom structures. Phys. Rev. Lett. 65: 353.