Molecular Dynamics Simulations of Piezoelectric Materials for Energy Harvesting Applications

Abstract:

The previously proposed polarizable charge equilibrium (PQEq) force field model is parameterized for studying lead titanate (PT), lead zirconate (PZ), and their alloys: lead zirconate titanate (PZT). Several molecular dynamics (MD) simulations are performed to assess the degree of accuracy of the model. The phase transition temperatures, which are generally inaccurate in MD, are shown to be similar to experimental measurements. Also, the calculation of the ferroelectric hysteretic behavior, including the spontaneous polarization, saturated polarization and coercive fields, with extended MD is shown to give a qualitatively correct comparison between PT and PZT. The accuracy of the electronic properties in PQEq leads to direct application to a range of interesting problems such as enhanced properties of piezo- and ferro-electric nanostructures and the kinetics of domain walls in these materials.

• Periodical: Materials Science Forum (Volume 792)
• Pages: 54-64
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.792.54
• Online since: August 2014
• Authors: Justin B. Haskins, Alper Kinaci, Tahir Çağın

References

[1] M. S. Majdoub, P. Sharma, T. Cagin, Phys. Rev. B 77, 125424 (2008).

[2] M. S. Majdoub, P. Sharma, T. Cagin, Phys. Rev. B 78, 121407 (2008).

[3] J. B. Neaton, K. M. Rabe, Appl. Phys. Lett. 82, 1586-1588 (2003).

[4] E. Bousquet, M. Dawber, N. Stucki, et al, Nature 452, 732-737 (2008).

[5] R. Rabe, Ch. H. Ahn, J. -M. Triscone, Topics in Applied Physics, 105, Physics of Ferroelectrics: A Modern Perspective, (Springer-Verlag Berlin Heidelberg 2007).

[6] S. M. Yang, J. Y. Jo, D. J. Kim, H. Sung, et al., Appl. Phys. Lett. 92, 252901 (2008).

[7] Ph. Ghosez, E. Cockayne, U. Waghmare, K. M. Rabe, Phys. Rev. B 60, 836 (1999).

[8] G. Saghi-Szabo, R. Cohen, H. Krakauer, Phys. Rev. Lett. 80, 4321 (1998).

[9] M. Uludogan, D. P. Guarin, Z. E. Gomez, T. Cagin, W. A. Goddard III, CMES 24, 215-238 (2008).

[10] Y. M. Jin, Y. U. Wang, A. G. Khachaturyan, J. F. Li, D. Viehland, Phys. Rev. Lett. 91, 197601 (2003).

[11] Y. Ni, Y. M. Jin, A. G. Khachaturyan, Acta Materialia 55, 4903-4914 (2007).

[12] J. Lee, U. Waghmare, J. Yu, J. Appl. Phys. 103, 124106 (2008).

[13] T. Nishimatsu, U. Waghmare, Y. Kawazoe, D. Vanderbilt, Phys. Rev. B, 78, 104104 (2008).

[14] S. Tinte, M. Stachiotti, et al., J. Phys.: Condens. Matter 11, 9679 (1999).

[15] M. Sepliarsky, R. Cohen, AIP Conf. Proc., 66, 36-44 (2002).

[16] T. Shimida, K. Wakahara, Y. Umeno, T. Kitamura, J. Phys.: Condens. Matter 20, 325225 (2008).

[17] A. Rappe, W. A. Goddard III, J. Phys. Chem. 95, 3358-3363 (1991).

[18] E. Demiralp, T. Cagin, W. A. Goddard, PRL 82, 1708-1711 (1999).

[19] Q. S. Zhang, Doctoral thesis, (Caltech, 2004).

[20] Q. S. Zhang, W. A. Goddard, Appl. Phys. Lett. 89, 182903 (2006).

[21] Q. S. Zhang, T. Cagin, W. A. Goddard, PNAS 103, 14695-14700 (2006).

[22] J. D. Jackson, Classical Electrodynamics, Third Edition (John Wiley & Sons 1999).

[23] R. E. Cohen, Nature, 358, 136-138 (1992).

[24] D. W. Brenner, PRB, 42, 9458 (1990).

[25] B. Shirane, R. Repinsky, Acta Cryst. 9, 131 (1956).

[26] S. Piskunov, E. Heifets, R. Eglitis, G. Borstel, Comp. Mat. Science 29, 165-178 (2004).

[27] Y. Kuroiwa, S. Aoyagi, A. Sawada, J. Harada, E. Nishibori, M. Takata and M. Sakata, Phys. Rev. Lett. 87, 217601 (2001).

[28] A. Garcia, D. Vanderbilt, Phys. Rev. B 54, 3817 (1996).

[29] V. G. Gavrilyachenko et al., Sov. Phys. -Solid State 12, 1203 (1970).

[30] Z. Li, M. Grimsditch, C. Foster, S. Chan, J. Phys. Chem. Solids 57, 1433 (1996).

[31] Z. Wu, R. E. Cohen, Phys. Rev. Lett. 95, 037601 (2005).

[32] B. Noheda, J. Gonzalo, L. Cross, R. Guo, et al., Phys. Rev. B, 61, 8687 (2000).