Temperature dependence of phonons in Pd3Fe through the Curie temperature

被引：12

作者：

Yang, F. C. ^{[1
]}

Hellman, O. ^{[1
]}

Lucas, M. S. ^{[1
]}

Smith, H. L. ^{[1
]}

Saunders, C. N. ^{[1
]}

Xiao, Yuming ^{[2
]}

Chow, Paul ^{[2
]}

Fultz, B. ^{[1
]}

机构：

[1] CALTECH, Dept Appl Phys & Mat Sci, Pasadena, CA 91125 USA

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

来源：

PHYSICAL REVIEW B | 2018年 / 98卷 / 02期

关键词：

NUCLEAR-RESONANCE SCATTERING; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SOLID-SOLUTIONS; SPIN DYNAMICS; ALLOYS; IRON; MAGNETISM; PD; TRANSITIONS;

D O I：

10.1103/PhysRevB.98.024301

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Iron phonon partial densities of states of (Pd3Fe)-Fe-57 were measured from room temperature through the Curie transition at 500 K using nuclear resonant inelastic x-ray scattering. The experimental results were compared to ab initio spin-polarized calculations that model the finite-temperature thermodynamic properties of L1(2)-ordered Pd3Fe with stochastically generated atomic displacements, coupled with magnetic special quasirandom structures of noncollinear magnetic moments. The scattering measurements and first-principles calculations show that the Fe partial vibrational entropy is close to what is predicted by the quasiharmonic approximation owing to a cancellation of effects. Anharmonicity and a magnon-phonon interaction approximately cancel a ferromagnetic optical phonon stiffening.

引用

页数：10

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