Atomic and electronic structure of Pd{sub 40}Ni{sub 40}P{sub 20} bulk metallic glass from ab initio simulations

Journal Article · Sat Oct 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.84.134204· OSTI ID:21596892

Kumar, Vijay ^[1]; Fujita, T; Chen, M W; Inoue, A ^[2]; Konno, K ^[3]; Matsuura, M; Kawazoe, Y ^[4]

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1. Dr. Vijay Kumar Foundation, 1969 Sector 4, Gurgaon 122001, Haryana (India)
2. WPI Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan)
3. Miyagi National College of Technology, Natori 981-1239 (Japan)
4. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan)

The atomic structure of Pd{sub 40}Ni{sub 40}P{sub 20} 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.

• OSTI ID: 21596892
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 13; Other Information: DOI: 10.1103/PhysRevB.84.134204; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
ABSORPTION
ABSORPTION SPECTROSCOPY
APPROXIMATIONS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ELECTRON-ION COLLISIONS
ELECTRON-ION COUPLING
FINE STRUCTURE
METALLIC GLASSES
MOLECULAR DYNAMICS METHOD
NICKEL COMPOUNDS
PALLADIUM COMPOUNDS
PHOSPHORUS COMPOUNDS
SIMULATION
SPRING-8 STORAGE RING
SYNCHROTRON RADIATION
X RADIATION
X-RAY SPECTROSCOPY
BREMSSTRAHLUNG
CALCULATION METHODS
COLLISIONS
CORRELATIONS
COUPLING
ELECTROMAGNETIC RADIATION
ELECTRON COLLISIONS
ION COLLISIONS
IONIZING RADIATIONS
RADIATION SOURCES
RADIATIONS
SORPTION
SPECTROSCOPY
STORAGE RINGS
SYNCHROTRON RADIATION SOURCES
TRANSITION ELEMENT COMPOUNDS