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• W2000856989 abstract "The atomic structure of Pd${}_{40}$Ni${}_{40}$P${}_{20}$ 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." @default.
• W2000856989 created "2016-06-24" @default.
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• W2000856989 date "2011-10-14" @default.
• W2000856989 modified "2023-09-24" @default.
• W2000856989 title "Atomic and electronic structure of Pd<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>40</mml:mn></mml:msub></mml:math>Ni<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>40</mml:mn></mml:msub></mml:math>P<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>20</mml:mn></mml:msub></mml:math>bulk metallic glass from<i>ab initio</i>…" @default.
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• W2000856989 doi "https://doi.org/10.1103/physrevb.84.134204" @default.
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