Abstract
Diffraction data are used to develop 300-K models of the amorphous Ni62Nb38 and Ni44Nb56 alloys using a “hybridization” algorithm, in which the force functions for each atomic pair are linear combinations of those generating the structure of the alloy at 0 and 300 K. These force functions are found using the Schommers algorithm at 300 K and the “coordination number comparison algorithm” (proposed in this work) at 0 K. The pair correlation functions thus found agree well with the diffraction data. The calculated vibrational densities of states for the Ni and Nb atoms in the amorphous alloys studied are in reasonable agreement with inelastic neutron scattering data. The calculated heat capacity of Ni62Nb38 agrees well with experiment, while that of Ni44Nb56 is lower than the reported values.
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REFERENCES
Zhang, Q., Lai, W.S., and Liu, B.X., Atomic Structure and Physical Properties of Ni-Nb Amorphous Alloys Determined by an n-Body Potential, J. Non-Cryst. Solids, 2000, vol. 261, pp. 137-145.
Sváb, E., Mészáros, Gy., Konczos, G., et al., Short Range Order in Amorphous Ni62Nb38 Studied by Isotopic Neutron Diffraction, J. Non-Cryst. Solids, 1988, vol. 104, no. 2/3, pp. 291-299.
Sváb, E., Mészáros, Gy., Takácz, J., et al., Partial Correlations in Ni-Nb Amorphous Alloys, J. Non-Cryst. Solids, 1992, vol. 144, pp. 99-106.
Rechtin, M.D., Renninger, A.L., and Averbach, B.Z., Monte Carlo Model of Amorphous Materials, J. Non-Cryst. Solids, 1974, vol. 15, no. 1, pp. 74-82.
Belashchenko, D.K. and Ginzburg, A.S., Computer Simulation of Noncrystalline Systems from Diffraction Data, Teplofiz. Vys. Temp., 2002, vol. 40, no. 1, pp. 129-149.
Barbash, E.L., Evdokimenko, O.A., Isakov, S.L., and Ishmaev, S.N., Structural Modeling of Ni-Based Metallic Glasses from Neutron Diffraction Data, Preprint of Kurchatov Institute of Atomic Energy, Moscow, 1989, no. 4793/9.
Pustai, L. and Sváb, E., Structure Study of Ni62Nb38 Metallic Glass Using Reverse Monte Carlo Simulation, J. Non-Cryst. Solids, 1993, vols. 156-158, pp. 973-977.
Mendelev, M.I., Belashchenko, D.K., and Ishmaev, S.N., Generation of Ni44Nb56 and Ni62Nb38 Metallic Glass Computer Models and Investigation of Their Structures, J. Non-Cryst. Solids, 1996, vols. 205-207, pp. 888-892.
Mendelev, M.I. and Belashchenko, D.K., Structures of Liquid Ni and Amorphous Ni62Nb38 Studied by Computer Simulations, Metally, 1995, no. 3, pp. 21-31.
Belashchenko, D.K., Delta Algorithm for Developing Models of Binary Amorphous Systems from Diffraction Data, Neorg. Mater., 2001, vol. 37, no. 4, pp. 501-508 [Inorg. Mater. (Engl. Transl.), vol. 37, no. 4, pp. 416–423].
Belashchenko, D.K., Zemlyanov, M.G., Ishmaev, S.N., and Syrykh, G.F., Modeling of Amorphous Ni2B from Diffraction Data and Assessment of Pair Potentials using the Delta Algorithm, Fiz. Met. Metalloved., 2002, vol. 93, no. 6, pp. 5-10.
Belashchenko, D.K., Topological Limitations on the Shape of Pair Correlation Functions in Binary Disordered Systems, Izv. Akad. Nauk SSSR, Met., 1990, no. 1, pp. 166-172.
Schommers, W., A Pair Potential for Liquid Rubidium from the Pair Correlation Function, Phys. Lett. A, 1973, vol. 43, pp. 157-158.
Belashchenko, D.K. and Momchev, M.P., Pair Interactions in the Liquid Eutectic Alloy Ag-Ge, Izv. Vyssh. Uchebn. Zaved., Chern. Metall., 1992, no. 7, p. 72.
Syrykh, G.F., Ishmaev, S.N., Zemlyanov, M.G., and Sashin, I.L., Concentration Dependence of Partial Vibrational Spectra in Ni-Nb and Cu-Zn Metallic Glasses, J. Non-Cryst. Solids, 1999, vols. 250-252, pp. 642-644.
Belashchenko, D.K., Interatomic Interactions from the Structure of Amorphous Alloys, Izv. Akad. Nauk SSSR, Met., 1989, no. 2, pp. 156-161.
Belashchenko, D.K., Families of Potentials Generating Identical Structures of Noncrystalline Solids, Zh. Fiz. Khim., 2004, vol. 78 (in press).
Belashchenko, D.K., Structural Modeling of Amorphous Iron, Fiz. Met. Metalloved., 1985, vol. 60, no. 6, pp. 1076-1080.
Belashchenko, D.K., Molecular Dynamics Evaluation of Thermodynamic Properties of Liquid and Amorphous Iron, Zh. Fiz. Khim., 1987, vol. 61, no. 12, pp. 3166-3174.
Syrykh, G.F., Khlopkin, M.N., Ishmaev, S.N., and Soldatov, P.I., Partial Vibrational Spectra for Ni and Nb Atoms in the Ni-Nb Amorphous System, J. Non-Cryst. Solids, 1995, vol. 192/193, pp. 282-285.
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Belashchenko, D.K., Syrykh, G.F. Computer Simulation of Amorphous Ni–Nb Alloys from Diffraction Data. Inorganic Materials 40, 483–493 (2004). https://doi.org/10.1023/B:INMA.0000027594.34933.ef
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DOI: https://doi.org/10.1023/B:INMA.0000027594.34933.ef