First-Principle Study of Electronic Structure and Stability of Ru_1-xPd_xZr

Abstract:

A theoretical study on Ru_1-xPd_xZr solid solutions has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and martensite transformation analysis were performed based on the formation energy and electronic structures. The results show that the ternary phase Ru₂Pd₆Zr₈ is stable because the de-mixing energy of Ru₂Pd₆Zr₈ is-0.05eV. The calculated cohesive energy, bond length and density of states showed that the orthorhombic-Ru₂Pd₆Zr₈ is more stable than bcc-Ru₂Pd₆Zr₈, for the martensite transformation occurs when about 70% of the Ru atoms are replaced by Pd atoms. The studies provide a theoretical basis to the development and application of Ru_1-xPd_xZr solid solution.

• Periodical: Advanced Materials Research (Volumes 798-799)
• Pages: 151-156
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.798-799.151
• Online since: September 2013
• Authors: You Cai Yang, Ming Xie, Ji Ming Zhang, Man Men Liu, Yong Tai Chen, Jie Qiong Hu
• Keywords: Electronic Structure, First-Principle Calculations, Martensitic Transformation (MT), Ru-Pd-Zr System

References

[1] Sha JB, Yamabe-Mitarai Y. Scripta Materialia 2006; 54(1): 115-119.

[2] Rosales I, Martı́nez H. Materials Science and Engineering: A 2004; 379 (1-2): 245-250.

[3] Meng LJ, Li Y, Zhao XQ, Xu J, Xu HB. Intermetallics 2007; 15 (5-6): 814-818.

[4] Jones FH. Surface Science Reports 2001; 42(3-5): 75-205.

[5] Hsin-Yi Lin, Joel D. Bumgardner. Biomaterials 2004; 25(7-8): 1233-1238.

[6] Waterstrat RM. Platinum Metals Rev 1993; 37: 194-196.

[7] Waterstrat RM, Bendersky LA , Kuentzler R. Mat Res Soc Symp Proc 1992; 246: 115.

[8] Bendersky LA, Stalick JK, Portier R, Waterstrat RM. J Alloys Comp 1996; 236: 19–25.

[9] Okamoto H. Journal of Phase Equilibria 1993; 14: 225-7.

[10] Waterstrat RM, Kuentzler R. Journal of Alloys and Compounds 2003; 359: 133–138.

[11] Kohn W, Sham LJ. Phys Rev A 1965; 140: 1133-1138.

[12] Hohenberg P, Kohn W. Phys Rev B 1964; 136: 864-871.

[13] Perdew JP, Chevary JA, Vosko SH. Phys Rev B 1992; 46: 6671-6687.

[14] Monkhorst HJ, Pack JD. Phys Rev B 1976; 13: 5188-5192.

[15] Hugosson HW, Hogberg H, Algren M, Rodmar M, Selinder TI. J Appl Phys 2003; 93: 4505.

[16] Stojkovic M, Kotedki V, Cekic B. Phys Rev B 2008; 77: 193111.

[17] Sheng SH, Zhang RF, Veprek S. Acta Materialia 2011; 59: 297-307.

[18] Dwight AE. Transactions of the Metallurgical Society of Aime 1959; 215: 283-286.

[19] Bendersky LA, Stalick JK, Portier R, Waterstrat RM. Journal of Alloys Compd. 1996; 236: 19-25.

[20] Traiber AJS, Turchi PEA, Waterstrat RM, Allen SM. J Phys Condens Matter 1996; 8: 6357–6379.

DOI: 10.1088/0953-8984/8/35/006

[21] Xu JH, Oguchi T, Freeman AJ. Phys Rev B 1987; 36: 4186.

[22] Hong T, Watson-Yang TJ, Freeman AJ, Oguchi T, Xu JH. Phys Rev B 1990; 41: 12462.