Journal
PHYSICAL REVIEW B
Volume 87, Issue 1, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.014301
Keywords
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Funding
- CIW
- CDAC
- UNLV
- LLNL
- DOE-NNSA
- DOE-BES
- NSF
- DOE-BES [DE-AC02-06CH11357]
- Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy
- NSF [DMR-0520547]
- DOE BES [DE-FG02-03ER46055]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1126249] Funding Source: National Science Foundation
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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
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