Electronic structure and vibrational entropies of fcc Au-Fe alloys

被引：19

作者：

Munoz, J. A. ^{[1
]}

Lucas, M. S. ^{[2
,3
]}

Mauger, L. ^{[1
]}

Halevy, I. ^{[1
]}

Horwath, J. ^{[2
]}

Semiatin, S. L. ^{[2
]}

Xiao, Yuming ^{[4
]}

Chow, Paul ^{[4
]}

Stone, M. B. ^{[5
]}

Abernathy, D. L. ^{[5
]}

Fultz, B. ^{[1
]}

机构：

[1] CALTECH, WM Keck Lab 138 78, Pasadena, CA 91125 USA

[2] USAF, Res Lab, Wright Patterson AFB, OH 45433 USA

[3] UTC Inc, Dayton, OH 45432 USA

[4] Carnegie Inst Sci, Geophys Lab, HPCAT, Argonne, IL 60439 USA

[5] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 01期

基金：

美国国家科学基金会;

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;

D O I：

10.1103/PhysRevB.87.014301

中图分类号：

T [工业技术];

学科分类号：

08 ;

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

引用

页数：7

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