Phase transition of GeO2 crystal at high pressure: An ab initio molecular dynamics study

The phase transition of GeO2 structure was studied under constant pressure by using ab initio calculation and the generalized gradient approximation (GGA). A structural phase transition was observed at 30 GPa for the first time under the constant hydrostatic pressure, and P42/mnm structure was transformated into a CaCl2 (Pnnm) structure. This phase transition was also investigated using total energy, enthalpy, and the phase shift calculations. It was determined that the obtained transformation parameters and bulk modulus properties were compatible with the previous experimental and theoretical first principle calculations.

Keywords:

High pressure, molecular dynamic enthalpy,

PDF

___

1. Prakapenka V, Shen G, Dubrovinsky L, Rivers M, Sutton S, J. Phys. Chem. Solids, 2004 65,1537-1545.
2. Łodziana Z, Parlinski K, Hafner J, Phys. Rev. B, 2001 63, 134106.
3. Haines J, Léger J, Chateau C, . Pereira A, Phys. Chem. Miner, 2000 27,575-582.
4. Ono S, Hirose K, Nishiyama N, Isshiki M, Am. Mineral, 2002 87,99-102.
5. Haines J, Léger J, Chateaub C, Bini R, Ulivi L, Phys. Rev. B, 1998 58,2909. 6. Baldini M, Aquilanti G, Mao H, Yang W, Shen G, Pascarelli S, Mao W.L, Phys. Rev. B, 2010 81,024201.
7. Itie J, Polian A, Calas G, Petiau J, Fontaine A, Tolentino H, Phys. Rev. Lett., 1989 63, 398.
8. Smith G.S, Isaacs P.B, Acta Crystallogr, 1964 17,842-846.
9. Baur W.H, Khan A.A., Acta Crystall. B-Stru.,1971 27,2133-2139.
10. Haines J, . Leger J, Chateau C, Phys. Rev. B, 2000 61,8701 . 11. Vaccari M, Aquilanti G, Pascarelli S, Mathon O, J. Phys: Condens. Matter, 2009 21,145403.
12. Salmon P.S, Barnes A.C, . Martin R.A, Cuello G.J, J. Phys.: Condens. Matter, 2007 19, 415110.
13. Guthrie M, Tulk C, Benmore C, Xu J, Yarger J, Klug D, Tse J, Mao H, Hemley R, Phys. Rev. Lett, 2004 93,115502.
14. Drewitt J.W, Salmon P.S, Barnes A.C, Klotz S, Fischer H.E, Crichton W.A, Phys. Rev. B, 2010 81, 014202.
15. Hong X, Newville M, Prakapenka V.B, Rivers M.L, Sutton S.R, Rev. Sci. Instrum, 2009 80,073908.
16. Ordejón P, Artacho E, Soler J.M, Physical Review B, 1996 53,R10441.
17. Perdew J.P, Burke K, Ernzerhof M, Phys. Rev. Lett., 1996 77, 3865.
18. Troullier N, Martins J.L, Physical review B, 1991 43,1993.
19. Parrinello M, Rahman A, Phys. Rev. Lett., 1980 45,1196.
20. Monkhorst H.J, Pack J.D., Phys. Rev. B, 1976 13, 5188.
21. Hundt R, SchoÈn J.C, Hannemann A, Jansen M, J. Appl. Crystallogr, 1999 32,413-416.
22. Alptekin S, J. Mol. Model, 2015 21,304.
23. Öztürk H, Durandurdu M, Phys. Rev. B, 2009 79, 134111.
24. Öztürk H, Kürkçü C, Kürkçü C, J. Alloys Compd, 2014 597,155-160.
25. Durandurdu M, Chemical Physics, 2010 369 55-58.
26. Alptekin S, Durandurdu M, Solid State Communications, 2009 149,345-348.