THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE

Volume: 20 Number: 2 June 1, 2019
EN

THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE

Abstract

In this paper, the effects of hydrostatic pressure on the thermodynamic and vibrational properties such as bulk modulus, second order elastic constants, acoustic phonon frequencies, density of state (DOS) and grüneisen parameters (γ) of Cu-%20Pd alloys was examined by using the molecular dynamics (MD) simulation. For modelling of interaction between atoms in the model system were used Quantum Sutton-Chen (Q-SC) potential function. The simulation results that obtained from this study were compared with the experimental and theoretical results in the literature.

Keywords

molecular dynamics,phonon spectra,Quantum Sutton-Chen,grüneisen parameter

References

  1. [1] Shah V, Yang L. Nanometre fcc clusters versus bulk bcc alloy: the structure of Cu-Pd catalysts. Philosophical Magazine A 1999; 79: 2025-2049.
  2. [2] Wang X, Ludwig K.F, Malis O, Mainville J. Temperature dependence of the diffuse-scattering fine structure in Cu-Pd alloys. Physical Review B 2001; 63: 1-4.
  3. [3] Kamakoti P, Sholl D.S. A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory. Journal of Membrane Science 2003; 225: 145-154.
  4. [4] Kamakoti P, Sholl D.S. Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys. Physical Review B 2005; 71: 1-9.
  5. [5] Wu E.J, Ceder G. Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys. Physical Review B 2003; 67: 1-7.
  6. [6] Rao F, Way J.D, McCormick R.l, Paglieri S.N. Preparation and characterization of Pd-Cu composite membranes for hydrogen separation. Chem Eng J 2003; 93: 11-22.
  7. [7] Pan X.L, Kilgus M, Goldbach A. Low-Temperature H2 and N2 Transport Through Thin Pd66Cu34Hx Layers. Catal Today 2005; 104: 225-230.
  8. [8] Morreale B.D, Howard B.H, Iyoha O, Enick R.M, Ling C, Sholl D.S. Experimental and computational prediction of the hydrogen transport properties of Pd4S. Ind Eng Chem Res 2007; 46 (19): 6313-6319.
  9. [9] O' Brien C.P, Howard B.H, Miller J.B, Morreale B.D, Gellman A.J. Inhibition of hydrogen transport through Pd and Pd47Cu53 membranes by H2S at 350 C. J Membr Sci 2010; 349 (1–2): 380-384.
  10. [10] Peters T, Kaleta T, Stange M, Bredesen R. Development of thin binary and ternary Pd-based alloy membranes for use in hydrogen production. J Membr Sci 2011; 383 (1–2): 124-134.
APA
Kazanç, S. (2019). THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering, 20(2), 143-152. https://doi.org/10.18038/aubtda.438120
AMA
1.Kazanç S. THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE. Estuscience - Se. 2019;20(2):143-152. doi:10.18038/aubtda.438120
Chicago
Kazanç, Sefa. 2019. “THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 (2): 143-52. https://doi.org/10.18038/aubtda.438120.
EndNote
Kazanç S (June 1, 2019) THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 2 143–152.
IEEE
[1]S. Kazanç, “THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE”, Estuscience - Se, vol. 20, no. 2, pp. 143–152, June 2019, doi: 10.18038/aubtda.438120.
ISNAD
Kazanç, Sefa. “THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20/2 (June 1, 2019): 143-152. https://doi.org/10.18038/aubtda.438120.
JAMA
1.Kazanç S. THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE. Estuscience - Se. 2019;20:143–152.
MLA
Kazanç, Sefa. “THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 20, no. 2, June 2019, pp. 143-52, doi:10.18038/aubtda.438120.
Vancouver
1.Sefa Kazanç. THE THERMODYNAMIC AND LATTICE VIBRATIONAL PROPERTIES OF CuPd ALLOY UNDER HYDROSTATIC PRESSURE. Estuscience - Se. 2019 Jun. 1;20(2):143-52. doi:10.18038/aubtda.438120