Yıl 2019, Cilt 9 , Sayı 2, Sayfalar 83 - 87 2019-12-27

The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation

Fatih Ahmet ÇELİK [1] , Ebru TANBOĞA KORKMAZ [2]


In this study, the formation of bonded pairs which represent amorphous and crystalline structures of Cu-Pd and Cu-Pt ordered alloy systems for different composition of copper was determined with molecular dynamic simulation method during the fast cooling process. The structural properties and phase transformation of systems at different temperatures were investigated with radial distribution functions. The structural formation of bonded pairs was obtained by using Honeycutt-Andersen (HA) method. Physical interactions among atoms were modelled using Sutton-Chen (SC) type of the Embedded Atom Method (EAM) based on many-body interactions. During the rapid cooling process, an amorphous phase conversion was observed at 300K and an increase in the number of bound pairs representing the amorphous phase was detected.

Molecular Dynamics, Bonded pairs, Honeycutt-Andersen (HA) method
  • Luyten, J., Schurmans, M., Creemers, C., Bunnik, B.S., and Kramer, G.J., 2007. Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method. Surface Science, 601,1668-1676.
  • Garbacz, H., Mizera, J., Laskowski, Z., and Gierej M., 2011. Microstructure and mechanical properties of a Pt–Rh alloy. Powder Technology, 208, 488–490.
  • Luyten, J., De Keyzer, J., Wollants, P., and Creemers, C., 2009. Construction of modified embedded atom method potentials for the study of the bulk phase behaviour in binary Pt–Rh, Pt–Pd, Pd–Rh and ternary Pt–Pd–Rh alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 33, 370-376.
  • Rdzawski, Z.M., and Stobrawa, J.P., 2004. Microstructure and properties of the new Pt–Rh based alloys for high-temperature applications. Journal of Materials Processing Technology, 153, 681–687.
  • Ren, D.M., Qin, J.H., Wang, J.B., and Tsong, T., 1993. Oscillatory compositional depth profiles in surface segregation of a Pt-Rh alloy. Physical Review B, 47, 3944-3946.
  • Yuge, K., Seko, A., Kuwabara, A., Oba, F., and Tanaka, I., 2006. First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys. Physical Review B, 74, 174202.
  • Qi, L., Dong, L.F., Zhang, S.L., Cui, Z.Q., Ma, M.Z., Jing, Q., Li, G., and Liu, R.P., 2007. Glass formation and local structure evolution in rapidly cooled Pd55Ni45 alloy melt: Molecular dynamics simulation. Comp. Mat. Sci., 42, 713-718.
  • Lu, K., 1996. Nanocrystalline metals crystallized from amorphous solids: nanocrystallization, structure, and properties. Materials Science and Engineering. R16, 161-221Desgranges, C., and Delhommelle, J., 2009. Molecular Simulation of the Nucleation and Growth of Gold Nanoparticles. J. Phys. Chem., 113, 3607- 3611.
  • Zhu, X., and Chen, K., 2005. Molecular dynamics simulation of homogeneous nucleation of KBr cluster. Journal of Physics and Chemistry of Solids, 66, 1732-1738.
  • Jian, Z.Y., Chen, J., Chang, F.E., Zeng, Z., He, T., and Jie, W., 2010. Simulation of molecular dynamics of silver subcritical nuclei and crystal clusters during solidification. Sci China Tech Sci., 53, 3203-3208.
  • Celik, F.A., Kazanc, S., Yildiz, A.K., and Ozgen, S., 2008. Pressure effect on the structural properties of amorphous Ag during isothermal annealing. Intermetallics, 16, 793-800.
  • Özgen S, 1997. Sayısal hesaplama yöntemlerinin şekil hatırlamalı alaşımlarda difüzyonsuz faz dönüşümlerine uygulanması, Doktora Tezi, Fırat Üniversitesi Fen Bilimleri Enstitüsü, Elazığ.
  • Parrinello, M., and Rahman, A., 1980. Crystal structure and pair potentials: A molecular-dynamics study. Physical Review Letters, 45(14), 1196.
  • Daw, S., and Baskes, M.L, 1984. Embedded-atom method: derivation and application to impuries, surfaces and other defects in metals. Physical Review B, 29, 6443-6453.
  • Sutton, A.P., and Chen, J., 1990. Long-range Finnis-Sinclair potentials. Philosophical Magazine Letter, 61, 139-146.
  • Honeycutt, J.D., and Andersen, H.C.. 1987. Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J. Phys. Chem., 91, 4950-4963.
  • Qi, L., Feng, S., Xu, N., Ma, M., Jing, Q., Li, G., and Liu, R., 2015. Pressure-induced Structures and Structural Evolution in Iron. Materials Research, 18, 78-82.
  • Kazanç, S., Sutton-Chen Potansiyel Fonksiyonu ile Cu Elementinin Örgü Kararlılığının İncelenmesi, Dokuz Eylül Üniversitesi Mühendislik Fakültesi Fen ve Mühendislik Dergisi, 21, 149-154.
  • Stukowski, A., 2009. Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool. Modelling and Simulation in Materials Science and Engineering, 18(1), 015012.
Birincil Dil en
Bölüm Articles
Yazarlar

Yazar: Fatih Ahmet ÇELİK (Sorumlu Yazar)
Kurum: BITLIS EREN UNIVERSITY
Ülke: Turkey


Yazar: Ebru TANBOĞA KORKMAZ

Tarihler

Yayımlanma Tarihi : 27 Aralık 2019

Bibtex @araştırma makalesi { beuscitech643184, journal = {Bitlis Eren University Journal of Science and Technology}, issn = {}, eissn = {2146-7706}, address = {}, publisher = {Bitlis Eren Üniversitesi}, year = {2019}, volume = {9}, pages = {83 - 87}, doi = {10.17678/beuscitech.643184}, title = {The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation}, key = {cite}, author = {ÇELİK, Fatih Ahmet and TANBOĞA KORKMAZ, Ebru} }
APA ÇELİK, F , TANBOĞA KORKMAZ, E . (2019). The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation. Bitlis Eren University Journal of Science and Technology , 9 (2) , 83-87 . DOI: 10.17678/beuscitech.643184
MLA ÇELİK, F , TANBOĞA KORKMAZ, E . "The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation". Bitlis Eren University Journal of Science and Technology 9 (2019 ): 83-87 <https://dergipark.org.tr/tr/pub/beuscitech/issue/50725/643184>
Chicago ÇELİK, F , TANBOĞA KORKMAZ, E . "The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation". Bitlis Eren University Journal of Science and Technology 9 (2019 ): 83-87
RIS TY - JOUR T1 - The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation AU - Fatih Ahmet ÇELİK , Ebru TANBOĞA KORKMAZ Y1 - 2019 PY - 2019 N1 - doi: 10.17678/beuscitech.643184 DO - 10.17678/beuscitech.643184 T2 - Bitlis Eren University Journal of Science and Technology JF - Journal JO - JOR SP - 83 EP - 87 VL - 9 IS - 2 SN - -2146-7706 M3 - doi: 10.17678/beuscitech.643184 UR - https://doi.org/10.17678/beuscitech.643184 Y2 - 2019 ER -
EndNote %0 Bitlis Eren University Journal of Science and Technology The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation %A Fatih Ahmet ÇELİK , Ebru TANBOĞA KORKMAZ %T The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation %D 2019 %J Bitlis Eren University Journal of Science and Technology %P -2146-7706 %V 9 %N 2 %R doi: 10.17678/beuscitech.643184 %U 10.17678/beuscitech.643184
ISNAD ÇELİK, Fatih Ahmet , TANBOĞA KORKMAZ, Ebru . "The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation". Bitlis Eren University Journal of Science and Technology 9 / 2 (Aralık 2019): 83-87 . https://doi.org/10.17678/beuscitech.643184
AMA ÇELİK F , TANBOĞA KORKMAZ E . The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation. Bitlis Eren University Journal of Science and Technology. 2019; 9(2): 83-87.
Vancouver ÇELİK F , TANBOĞA KORKMAZ E . The concentration effect of Pd and Pt-doped Cu on short range order formation in the rapid cooling process with molecular-dynamics simulation. Bitlis Eren University Journal of Science and Technology. 2019; 9(2): 87-83.