Phonons and elasticity of cementite through the Curie temperature

Mauger, L.; Herriman, Jane E.; Hellman, Olle; Tracy, S. J.; Lucas, M. S.; Muñoz, J. A.; Xiao, Yuming; Li, J.; Fultz, B.

doi:10.1103/physrevb.95.024308

Cited by 7 publications

(7 citation statements)

References 48 publications

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“…5. These phonon shifts are similar to the experimental trends observed in the ferromagnetic cementite through the Curie temperature [56]. It is noted that the quality of the high-temperature 57 Fe PDOS at 786 K was impacted by reduced counting statistics.…”

Section: B Phononssupporting

confidence: 71%

Temperature dependence of phonons in Pd3Fe through the Curie temperature

et al. 2018

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Iron phonon partial densities of states of Pd 3 57 Fe 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 Pd 3 Fe 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.

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Section: B Phononssupporting

confidence: 71%

Temperature dependence of phonons in Pd3Fe through the Curie temperature

et al. 2018

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“…Regarding the larger value of B predicted by the first-principles calculations than the measured one, one of the possible reasons for this difference in B is that the first-principles calculations is the value at 0 K while the measured value is at room temperature. However, there is an experiment 98) by NRIXS showing the increase in B with increasing temperature from 0 K, which suggests that further detailed research is needed.…”

Section: Variations Among Researchers In the Results Of First-princip...mentioning

confidence: 99%

“…Table 7 59,86,91,[94][95][96][97][98] shows the nine independent C ij s values of cementite obtained by the first-principles calculations, their calculation methods, and the elastic constants of the polycrystalline cementite calculated from C ij s* 3 . The C ij s value of Reference 94) was larger than those in other studies because Reference 94) is in the NM state while the others are in the FM state.…”

Section: Elastic Constants Of Single-crystal Cementitementioning

confidence: 99%

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Mechanical Properties of Cementite

Umemoto

Ohtsuka

2022

ISIJ Int.

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This review focuses on the mechanical properties of single-phase cementite. The mechanical properties of interest are 1) sound velocity, 2) elastic constants, 3) hardness, 4) plastic deformation mechanism, 5) wear, 6) fracture toughness, and 7) crystal orientation anisotropy. The effects of temperature, magnetic transition, and alloying elements on the sound velocity, elastic constants, and hardness were reviewed. Furthermore, experimental values of the above mechanical properties as well as other parameters, such as the specimen shape, the quantity of alloying elements, and the measurement method, were collected. A large variation was observed in the reported experimental values. The main reason for this is that cementite is metastable, and it is difficult to prepare large single-phase samples. Other factors, such as sample shape, measurement method, alloying element, magnetic transformation, and crystal orientation anisotropy, also influenced the measured values. Studies using first-principles calculations of cementite were also reviewed. The crystal orientation anisotropy of each elastic constant of single-crystal cementite based on the first-principles calculations are summarized, and its comparison with the experimental results is discussed. By comparing the elastic constants obtained by the first-principles calculations with the measured values, the former values of Young's modulus and shear modulus are several % and bulk modulus and Poisson's ratio are several tens of % larger than those of the latter. This is thought to be because of the difference in temperature between 0 K (first-principles calculations) and room temperature (measured value), and theoretical and experimental studies in which the temperature is changed are expected.

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“…There is a correspondence between elastic constants and interatomic force constants in the long wavelength limit. As explained in other work [36,37], the elastic constants can be used to construct an analog to the dynamical matrix, A(q)…”

Section: A Elastic Properties and Origin Of Lattice Instabilitymentioning

confidence: 99%

Phonon thermodynamics and elastic behavior of GaAs at high temperatures and pressures

Herriman

Fultz

2020

Phys. Rev. B

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The phonons of wurtzite and zinc blende GaAs were calculated at simultaneously elevated temperature and pressure, and elastic constants were calculated as functions of pressure. Pressure caused instabilities of shorterwavelength transverse acoustic modes in both wurtzite and zinc blende GaAs, causing them to fall to zero at 18 and 20 GPa, respectively. The Born stability criteria, which depend on elastic constants and only long wavelength phonons, therefore overestimated the pressure needed to induce instability at 0 K. At elevated temperatures, explicit anharmonicity pushes the onset of instability to higher pressures in both wurtzite and zinc blende GaAs. Phonon linewidth and densities of states data showed that the quasiharmonic approximation failed to account for temperature-induced phonon frequency shifts, and the quasiharmonic approximation became less reliable at elevated pressure. In general, the number of three-phonon processes increased with pressure, thereby increasing the temperature-driven broadening of phonon spectral lineshapes.

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Phonons and elasticity of cementite through the Curie temperature

Cited by 7 publications

References 48 publications

Temperature dependence of phonons in Pd3Fe through the Curie temperature

Temperature dependence of phonons in Pd3Fe through the Curie temperature

Mechanical Properties of Cementite

Phonon thermodynamics and elastic behavior of GaAs at high temperatures and pressures

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