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Updated: Apr 28, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method
1Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang 621900, People's Republic of China.
Abstract:
The combined interatomic pair potentials of TiZrNi, including Morse and Inversion Gaussian, are successfully built by the lattice inversion method. Some experimental controversies on atomic occupancies of sites 6-8 in W-TiZrNi are analyzed and settled with these inverted potentials. According to the characteristics of composition and site preference occupancy of W-TiZrNi, two stable structural models of W-TiZrNi are proposed and the possibilities are partly confirmed by experimental data. The stabilities of W-TiZrNi mostly result from the contribution of Zr atoms to the phonon densities of states in lower frequencies.
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