Microstructural analysis of simulated Ni33Y67 glass

R. G. Della Valle, D. Gazzillo, R. Frattini, and G. Pastore
Phys. Rev. B 49, 12625 – Published 1 May 1994
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Abstract

Molecular-dynamics and energy-minimization calculations with nonadditive Lennard-Jones interactions are used to investigate the microstructure of amorphous Ni33Y67. The interaction parameters are mainly determined from structural data on crystalline Ni-Y alloys at several compositions. The molecular dynamics results reproduce satisfactorily the neutron-diffraction measurements on the glass. Analysis of Voronoi polyhedra, radial, and angular distribution functions indicate that atomic coordination in the glass resembles that of the crystalline species. Distorted NiY6 trigonal prisms constitute the most common coordination in the simulated material.

  • Received 16 November 1993

DOI:https://doi.org/10.1103/PhysRevB.49.12625

©1994 American Physical Society

Authors & Affiliations

R. G. Della Valle

  • Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy
  • Dipartimento di Chimica Fisica, Università di Venezia, Dorsoduro 2137, I-30123 Venezia, Italy

D. Gazzillo and R. Frattini

  • Dipartimento di Chimica Fisica, Università di Venezia, Dorsoduro 2137, I-30123 Venezia, Italy

G. Pastore

  • Dipartimento di Fisica Teorica, Università di Trieste, Strada Costiera 11, I-34014 Trieste, Italy

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Vol. 49, Iss. 18 — 1 May 1994

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