Electronic structure and vibrational entropies of fcc Au-Fe alloys

Article

关键词: NUCLEAR RESONANT SCATTERING;    TOTAL-ENERGY CALCULATIONS;    FORCE-CONSTANT CHANGES;    DENSITY-OF-STATES;    GOLD-IRON ALLOYS;    X-RAY-SCATTERING;    WAVE BASIS-SET;    LATTICE-DYNAMICS;    NANOPARTICLES;    METALS;   

DOI  :  10.1103/PhysRevB.87.014301

来源: SCIE

【 摘 要 】

Phonon density of states (DOS) curves were measured on alloys of face-centered-cubic (fcc) Au-Fe using nuclear resonant inelastic x-ray scattering (NRIXS) and inelastic neutron scattering (INS). The NRIXS and INS results were combined to obtain the total phonon DOS and the partial phonon DOS curves of Au and Fe atoms from which vibrational entropies were calculated. The main effect on the vibrational entropy of alloying comes from a stiffening of the Au partial phonon DOS with Fe concentration. Force constants were calculated from first principles for several compositions and show a local stiffening of Au-Au bonds close to Fe atoms. The calculated phonon DOS curves reproduce the experimental trend. The stiffening is attributed to two main effects comparable in magnitude: (i) an increase in electron density in the free-electron-like states and (ii) stronger sd hybridization. DOI: 10.1103/PhysRevB.87.014301

【 授权许可】

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