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

Vijay Kumar, T. Fujita, K. Konno, M. Matsuura, M. W. Chen, A. Inoue, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

26 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


Dive into the research topics of 'Atomic and electronic structure of Pd40Ni40P 20 bulk metallic glass from ab initio simulations'. Together they form a unique fingerprint.

Cite this