Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi

Abstract

Bu çalışmada 4000 Cu atomu basit kübik, cisim merkezli kübik, yüzey merkezli kübik ve elmas yapının örgü noktalarına yerleştirilerek Sutton-Chen potansiyel fonksiyonunun bu atomik sistem için ürettiği kararlı örgü yapısı belirlendi. Kullanılan potansiyel fonksiyonu ifadesinde gömme enerjisinin ve yük yoğunluğunun hacimle, ikili etkileşme teriminin atomlararası mesafe ve gömme enerjisinin yük yoğunluğu ile değişimi hesaplandı. Ayrıca model sisteme Bain zorlanması ve kesme zoru uygulanarak kohesif enerjideki değişimler belirlendi. Gömülmüş atom metodunun Sutton-Chen türü potansiyel fonksiyonunun bu atomik sistemin yapısal özelliklerinin belirlenmesi için uygun değerler üretebildiği görüldü. 

Keywords

• Sutton-Chen potansiyel fonksiyonu,katı-katı faz dönüşümleri,Bain zorlanması,kesme zoru

References

1. [1] Donato, M.G., Ballone, P. and Giaquinta P.V. 2000. Bain transformation in CuxPd1-x (x~0.5) alloys: An embedded atom study, Phys. Rev. B, 61(1), 24-27. DOI: 10.1103/PhysRevB.61.24
2. [2] Christian, J.W. 1994. Crystallographic theories, interface structure, and transformation mechanism, Metall. and Mater. Trans. A, 25A, 1821-1836.DOI:https://doi.org/10.1007/BF02649031
3. [3] Kazanc, S., Ciftci, Y.O., Colakoglu, K., Ozgen, S. 2006. Temperature and pressure dependence of the some elastic and lattice dynamical properties of copper: a molecular dynamics study, Physica B, 381, 96–102. DOI: https://doi.org/10.1016/j.physb.2005.12.259
4. [4] Dahal, S., Kafle, G., Kaphle, G. C. and Adhikari, N. P. 2014. Study of Electronic and Magnetic Properties of CuPd, CuPt, Cu3Pd and Cu3Pt: Tight Binding Linear Muffin-Tin Orbitals Approach Journal of Institute of Science and Technology, 19(1), 137-144.DOI:http://dx.doi.org/10.3126/jist.v19i1.13839
5. [5] Karavaev, A.V., Dremov, V.V., Ionov, G.V. 2017. Atomistic simulations of dislocation dynamics in d-Pu-Ga alloys, Journal of Nuclear Materials, 496, 85-96. DOI: 10.1016/j.jnucmat.2017.09.005
6. [6] Mittal, R., Gupta, M.K., Chaplot, S.L. 2018. Phonons and anomalous thermal expansion behaviour in crystalline solids, Progress in Materials Science, 92, 360–445. DOI: arXiv:1711.07267
7. [7] Erkoç, Ş. 1997. Emprical many-body potential energy functions used in computer simulationof condensed matter properties, Physics Reports, 278, 79-105. DOI: https://doi.org/10.1016/S0370-1573(96)00031-2
8. [8] Silayi, S., Papaconstantopoulos, D.A., Mehl M.J. 2018. A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au, Computational Materials Science, 146, 278–286.

9. [9] Kazanc, S. 2004. Bakır Bazlı Alaşımlarda Termoelastik Dönüşümlerin Moleküler Dinamik Benzetimi, Fırat Üniversitesi, doktora Tezi, Elazığ
10. [10] Kazanc, S., Özgen, S. 2004. The Changes of barrier energy in fcc-bcc phase transformation by shear stresses, G.U. Journal of Science, 17(2), 35-42.
11. [11] Daw, M.S., Hatcher, R.D. 1985. Application of the embedded atom method to phonons in transition metals, Solid State Comm, 56, 697-699. DOI: https://doi.org/10.1016/0038-1098(85)90781-1
12. [12] Voter, A.F., Chen, S.P. 1987. Accurate Interatomic Potentials for Ni, Al, and Ni3Al, Mat. Res. Soc. Symp. Proc., 82, 175. DOI: https://doi.org/10.1557/PROC-82-175
13. [13] Finnis, M.W. and Sinclair, J.E. 1984. A simple empirical N-body potential for transition metals Philosophical Magazine, 50, 45-55. DOI: https://doi.org/10.1080/01418618408244210
14. [14] Ferrando, R., Tréglia, G. 1995. Tight binding molecular dynamics study of diffusion on Au and Ag(111), Surface Science, 331–333, 920-924. DOI:https://doi.org/10.1016/0039-6028(95)00276-6
15. [15] Sutton, A.P., Chen, J. 1990. Long-range Finnis-Sinclair potentials, J. Philosophical Magazine Letter, 61,139-146.DOI: https://doi.org/10.1080/09500839008206493
16. [16] Khoei,A.R., Abdolhosseini,M.J., Kazemi, M.T., Aghaei A. 2009. An investigation on the validity of Cauchy–Born hypothesis using Sutton-Chen many body potential Computational Materials Science, 44(3), 999-1006. DOI:10.1016/j.commatsci.2008.07.022
17. [17] Xia, W., Chen, S., Sun, Y., Chen, Y. 2012. Geometrical structures of gold clusters on Gupta and Sutton-Chen potentials, Computational and Theoretical Chemistry, 1002, 43-48. DOI:10.1021/ja102145g
18. [18] Kazanc, S. 2006. Molecular dynamics study of pressure effect on glass formation and the crystallization in liquid CuNi alloy, Computational Materials Science, 38(2), 405-409. DOI: https://doi.org/10.1016/j.commatsci.2006.03.008
19. [19] Nishiyama, Z. 1978. Martensitic transformation Academic press, New York.
20. [20] Suziki, T., Shimono, M., Kajiwara, S. 2001. On the mechanism for martensitic transformation from fcc to bcc, Mater. Sci. and Engin. A, 312, 104-108. DOI:https://doi.org/10.1016/S0921-5093(00)01862-1
21. [21] Daw, M.S. and Baskes, M.I. 1983. Semiemprical, Quantum mechanical calculation of hydrogen embrittlement in metals, Physical Rewiev Letter, 50(17),1285-1288.DOI: doi.org/10.1103/PhysRevLett.50.1285
22. [22] Cagin, T., Dereli, G., Uludogan, M. and Tomak, M. 1999. Thermal and mechanical properties of some fcc transition metals, Phys. Rev. B, 59(4), 3468-3472. DOI: doi.org/10.1103/PhysRevB.59.3468
23. [23] Rose, J.H., Smith, J.R., Guinea, F. and Ferrante, J. 1984. Universal Features of the equation of state of metals, Physical Rewiev B, 29(6), 2963-2969. DOI:https://doi.org/10.1103/PhysRevB.29.2963
24. [24] Kittel, C. 1986. Introduction to solid state physics, John Wiley&Sons, Inc., New York.