Atomic and electronic structure of Pd40Ni40P 20 bulk metallic glass from ab initio simulations

Vijay Kumar, Takeshi Fujita, K. Konno, M. Matsuura, Mingwei Chen, A. Inoue, Yoshiyuki Kawazoe

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17 Citations (Scopus)


The atomic structure of Pd40Ni40P20 bulk metallic glass has been simulated using an ab initio molecular dynamics method with projector-augmented wave pseudopotentials for electron-ion interaction and generalized gradient approximation for exchange-correlation energy. The calculated extended x-ray absorption fine structure (EXAFS) spectra of Pd-K and Ni-K edges, the mass density, and the electronic structure agree remarkably well with the available experimental data and the EXAFS spectra measured at the SPring-8 synchrotron radiation facility. Our results show that the atomic structure can be described in terms of P-centered polyhedra. There are no two P atoms that are nearest neighbors at this composition, and this could be a reason for the observed optimal P concentration of about 20 at.%. The neighboring polyhedra share metal (M) atoms and form a polar covalently bonded random network of P-M-P favoring certain angles. The remaining M atoms act as metallic glue with a tendency of nanoscale clustering of Pd-Pd and Ni-Ni atoms.

Original languageEnglish
Article number134204
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
Publication statusPublished - 2011 Oct 14

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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