The mechanic and lattice dynamical properties on stability of REMg (RE=Dy, Ho, Er) alloys

Abstract

In this study, the the comprehensive investigation to structural, electronic, elastic, lattice  dynamical properties of rare earth magnesium compounds REMg (RE= Dy, Ho, Er) were carried out using the density functional theory implemented in the projector-augmented wave (PAW) method. The calculated structural parameter in CsCl (B2) phase accords with experimental results. The elastic properties were caculated in a wide range of pressure (0-100GPa) for REMg (RE= Dy, Ho, Er). The calculated electronic band structure showed that these alloys have metallic character. The phonon dispersion curves and density of states (DOS) of REMg (RE= Dy, Ho, Er) which have not been calculated and measured yet,  were also computed in CsCl phase using small displacement theory and found dynamically stable.

Keywords

• magnesium alloys
• mechanical properties
• electronic structure
• phonon

References

1. Mordike B.L., Ebert T., Materials Science and Engineering A, 302, 37–45(2001).
2. Aleonard R., Morin P., Pierre J., Schmitt D., J. Phys. F: Metal Phys., 6 (1976)
3. Belakhovsky M., Chappert J.and Schmitt D., J. Phys. C: Solid State Phys., 10, L394 (1977).
4. Buschow K.H. J., Rep. Prog. Phys., 42, 1373 (1979).
5. Schmitt D., Morin P., Pierre J., Phys. Rev. B, 15, 16 (1977)
6. Zhang H., Shang S., Saal J.E., Saengdeejing A., Wang Y., Chen L., Liu Z., Intermetallics, 17, 878–885 (2009).
7. Wang R., Wang S.and Wu X., Phys. Scr., 83, 065707 (2011)
8. Wang R., Wang S., and.Wu X, arXiv:1105.2161v1 (2011).

9. Wang R., Wang S., Wu X., Yao Y.,. Liu A, Intermetallics, 18 ,2472-2476, (2010).
10. Wu Y., and Hu W., Eur. Phys. J. B, 60, 75–81 (2007).
11. Wu Y., Hu W.and Sun L., J. Phys. D: Appl. Phys., 40, 7584–7592. (2007)
12. Hu W., Xu H., Shu X., Yuan X., Gao B.and Zhang B., J. Phys. D: Appl. Phys., 33 (2000) 711–718.
13. X. Wu, Wang R., Wang S., Liu L., Physica B, 406, 967–971(2011).
14. Tao X., Ouyang Y., Liu H., Feng Y., Du Y., He Y., Jin Z., Journal of Alloys and Compounds, 509, 6899– 6907, (2011).
15. P.Y. Tang, L. Wen, Z.-F. Tong, B.Y. Tung, L. M. Peng, W. J. Ding, Comp. Mat. Scie 501(2011) 3198.
16. L. Ma, R.K. Pan, T. W. Fan, B. Y. Tang, L.-M. Peng, W.-J. Ding, Comp. Mat. Scien., 69 ( 2013) 168.
17. Kresse G.and Hafner J., Phys. Rev. B , 47, 558 (1994).
18. Kresse G.and FurthmÄuller J., Comp. Mat. Sci. ,6, 15 (1996).
19. Kresse G.and Joubert D., Phys. Rev. B , 59, 1758 (1999).
20. Kresse G.and FurthmÄuller J., Phys. Rev. B ,54, 11169 (1996).
21. Blochl P.E., Phys. Rev. B 50, 17953 (1994).
22. Perdew J. P. and Zunger A., Phys. Rev. B, 23, 5048 (1981).
23. Perdew J. P.,. Chevary J. A, Vosko S. H.,.Jackson K .A, Pederson M. R., Singh D. J. and Fiolhais C., Phys. Rev. B ,46, 6671 (1992)
24. Monkhorst H.J. and Pack J.D, Phys. Rev. B, 13, 5188 (1976).
25. Murnaghan F. D., Proc. Natl., Acad. Sci. USA 30, 5390 (1994).
26. Buschow K.H. J., J. Less-Common Metals, 33, 239-44 (1973).
27. Page L. and Saxe P ., Phys. Rev. B 65, 104104 (2002).
28. Mehl M. J., Osburn J. E., Papaconstantopoulos D. A., and Klein B. M., Phys. Rev. B 41, 10311–10323 (1990)
29. W. H. Press, B. P. Flamery, S. A. Tenkolsky, and W. T. Vetterling, Numerical Recipes ~Cambridge University Press, 1988, p. 301.
30. Pettifor D.G., Mater. Sci. Technol. 8, 345 (1992). Pugh S.F., Phil. Mag. 45,833(1954).
31. Bannikov V.V., Shein I.R., Ivanovskii A.L., Phys Status Solidi (RRL)189( 2007).
32. Mayer B., Anton H.,. Bott E, Methfessel M., Sticht J., and. Schmidt P. C, Intermetallics 11, 23(2003).
33. Fu H., Li D., Peng F., Gao T.,. Cheng X, Comput. Mater. Sci. 44, 774(2008).
34. Christman J. R., Fundamentals of Solid State Physics (New York: Wiley) (1988).
35. Anderson O. L. J. Phys. Chem. Solids 24, 909 (1963)
36. E. Screiber, O. L. Anderson and N. Soga, Elastic Constants and their Measurements (New York: McGraw-Hill) 1973 http://chianti.geol.ucl.ac.uk/~dario/ (1998).
37. Alfè D., Price G. D., Gillan M. J., Phys. Rev. B, 64, 045123 (2001).
38. Kresse G., Furthmüller J. and Hafner J., Europhys. Lett. , 32, 729 (1995).