A complete representation of structure-property relationships in crystals

Nature Materials

Volumn 7, Issue 6, 2008, Pages 455-458

  Van De Walle, A ^a  

^a California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CURIE TEMPERATURE; ELASTICITY; ENERGY GAP; EQUATIONS OF STATE; INTERFACIAL ENERGY; OPTIMIZATION; PERMITTIVITY; PIEZOELECTRICITY;

ANISOTROPIC DIFFUSION COEFFICIENTS; CLUSTER EXPANSION; CRYSTALLINE SYSTEMS; OPTOELECTRIC COUPLING;

CRYSTAL STRUCTURE;

EID: 44349099925     PISSN: 14761122     EISSN: 14764660     Source Type: Journal    
DOI: 10.1038/nmat2200     Document Type: Article

References (30)

1. Olson, G. Computational design of hierarchically structured materials. Science 277, 1237-1242 (1997).
2. Liu, Z. K., Chen, L. Q. & Rajan, K. Linking length scales via materials informatics. JOM 58, 42-50 (2006).
3. Ashby, M. F. Materials Selection in Mechanical Design 2nd edn (Butterworth-Heinemann, Oxford, 1999).
4. Morgan, D., Ceder, G. & Curtarolo, S. High-throughput and data mining with ab-initio methods. Meas. Sci. Technol. 16, 296-301 (2005).
5. Morgan, D. & Ceder, G. in Handbook of Materials Modeling Volume Part A (ed. Yip, S.) 395-422 (Springer, Dordrecht, 2005).
6. Suh, C. & Rajan, K. Virtual screening and QSAR formulations for crystal chemistry. QSAR Comb. Sci. 24, 114-119 (2005).
7. Johannesson, G. H. et al. Combined electronic structure and evolutionary search approach to materials design. Phys. Rev. Lett. 88, 255506 (2002).
8. Rajan, K. Materials informatics. Mater. Today 8, 38-45 (2005).
9. Sanchez, J. M., Ducastelle, F. & Gratias, D. Generalized cluster description of multicomponent systems. Physica A 128, 334-350 (1984).
10. de Fontaine, D. Cluster approach to order-disorder transformation in alloys. Solid State Phys. 47, 33-176 (1994).
11. Zunger, A. in NATO ASI on Statics and Dynamics of Alloy Phase Transformation Vol. 319 (eds Turchi, P. E. & Gonis, A.) 361-419 (Plenum, New York, 1994).
12. Asta, M., Ozolins, V. & Woodward, C. A first-principles approach to modeling alloy phase equilibria, J. Mineral. Met. Mater. Soc. 53, 16-19 (2001).
13. Ceder, G., van der Ven, A., Marianetti, C. & Morgan, D. First-principles alloy theory in oxides. Modelling Simul. Mater. Sci. Eng. 8, 311-321 (2000).
14. Francescherti, A. & Zunger, A. The inverse band-structure problem of finding an atomic configuration with given electronic properties. Nature 402, 60-63 (1999).
15. Francescherti, A. et al. First-prindples combinatorial design of transition temperatures in multicomponent systems: The case of Mn in GaAs. Phys. Rev. Lett. 97, 047202 (2006).
16. Asta, M., McCormack, R. & de Fontaine, D. Theoretical study of alloy stability in the Cd-Mg system. Phys. Rev. B 48, 748-766 (1993).
17. Geng, H. Y., Sluiter, M. H. F. & Chen, N. X. Order-disorder effects on the equation of state for fee Ni-Al alloys. Phys. Rev. B 72, 014204 (2005).
18. Garbulsky, G. D. & Ceder, G. Effect of lattice vibrations on the ordering tendencies in substitutional binary alloys. Phys. Rev. B 49, 6327-6330 (1994).
19. Geng, H. Y., Sluiter, M. H. F. & Chen, N. X. Cluster expansion of electronic excitations: Application to fee Ni-Al alloys. J. Chem. Phys. 122, 214706 (2005).
20. van de Walle, A. & Ceder, G. The effect of lattice vibrations on substitutional alloy thermodynamics. Rev. Mod. Phys. 74, 11-45 (2002).
21. Pearton, S. J., Zolper, J. C., Shul, R. J. & Ren, F. GaN: Processing, defects, and devices. J. Appl. Phys. 86, 1-78 (1999).
22. Ambacher, O. Growth and applications of group III-nitrides. J. Phys. D 31, 2653-2710 (1998).
23. Nye, J. F. Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford Univ. Press, USA, 1985).
24. Liu, J. Z., van de Walle, A., Ghosh, G. & Asta, M. Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-prindples calculations. Phys. Rev. B 72, 144109 (2005).
25. Laks, D. B., Ferreira, L. G., Froyen, S. & Zunger, A. Efficient duster expansion for substitutional systems. Phys. Rev. B 46, 12587-12605 (1992).
26. van de Walle, A. & Ceder, G. Automatingfirst-principles phase diagram calculations. J. Phase Equilib. 23, 348-359 (2002).
27. Lund, A. & Voorhees, P. W. The effects of elastic stress on coarsening in the Ni-Al system. Acta Mater. 50, 2085-2098 (2002).
28. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
29. Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15-50 (1996).
30. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758-1775 (1999).