CALPHAD/first-principles re-modeling of the Co–Y binary system

Golumbfskie, William; Liu, Zhe

doi:10.1016/j.jallcom.2005.06.037

Cited by 12 publications

(10 citation statements)

References 23 publications

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“…In addition to the numerous first-principle studies of the YCo 5 magnet, the phase stability and the thermodynamics of the Y-Co system have been assessed experimentally [85][86][87] and computationally, using the semi-empirical CALPHAD (CALculation of PHAse Diagrams) method [88][89][90]. Experimentally, YCo 5 was reported to melt congruently at T m~1 623 K, possess a small homogeneity range at high temperature, and decompose below T~998 K [86].…”

Section: Co 1 (2c)mentioning

confidence: 99%

“…The reasoning behind the use of a one-phase three-sublattice model is that homogeneity regions of Y 2 Co 17 and YCo 5 could be described by a CaCu 5 -type lattice in which part of the Ca sites is occupied by pairs of Co atoms [89]. However, as mentioned by Golumbfskie and Liu [90], modeling the YCo 5 and the Y 2 Co 17 compounds separately allows for the extension of this binary system to be more readily implemented into a multicomponent databases. Thus, YCo 5 and Y 2 Co 17 were modeled in [90] using (Y,Co 2 ) 1 (Co) 4 (Co,Va) and (Y,Co 2 ) 1 (Y,Co 2 ) 2 (Co) 15 formulas, correspondingly.…”

Section: Thermodynamics Properties Of the Y(co-fe-ni) 5 Alloysmentioning

confidence: 99%

“…However, as mentioned by Golumbfskie and Liu [90], modeling the YCo 5 and the Y 2 Co 17 compounds separately allows for the extension of this binary system to be more readily implemented into a multicomponent databases. Thus, YCo 5 and Y 2 Co 17 were modeled in [90] using (Y,Co 2 ) 1 (Co) 4 (Co,Va) and (Y,Co 2 ) 1 (Y,Co 2 ) 2 (Co) 15 formulas, correspondingly. Note that vacancies (Va) were introduced, and first-principles calculations for the end members of the YCo 5 compound were used to parameterize the model.…”

Section: Thermodynamics Properties Of the Y(co-fe-ni) 5 Alloysmentioning

confidence: 99%

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Thermodynamics and Magnetism of YCo5 Compound Doped with Fe and Ni: An Ab Initio Study

et al. 2020

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YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet. In order to improve the energy product in YCo5, we suggest replacing cobalt with iron, which has a much bigger magnetic moment. With a combination of density-functional-theory calculations and thermodynamic CALculation of PHAse Diagrams (CALPHAD) modeling, we show that a new magnet, YFe3(Ni1-xCox)2, is thermodynamically stable and exhibits an improved energy product without significant detrimental effects on the magnetocrystalline anisotropy energy or the Curie temperature.

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Section: Co 1 (2c)mentioning

confidence: 99%

Section: Thermodynamics Properties Of the Y(co-fe-ni) 5 Alloysmentioning

confidence: 99%

Section: Thermodynamics Properties Of the Y(co-fe-ni) 5 Alloysmentioning

confidence: 99%

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Thermodynamics and Magnetism of YCo5 Compound Doped with Fe and Ni: An Ab Initio Study

et al. 2020

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“…Calculated enthalpies of formation can significantly enhance the robustness of thermodynamic modeling and have been used in the following systems: Al-Sr, [100] Al-Ca, [101] Ni-Mo, [102] Al-Mg, [103] Co-Y, [104] Zn-Zr, [105] Mg-Al-Ca, [106] Ca-Mg, [107] Mg-Sr and Ca-Mg-Sr, [108] Hf-Si-O, [109] Al 2 O 3 -Nd 2 O 3 , [110] and Cu-Si. [111] In most cases, the first-principles calculations provided enthalpy of formation that was not previoulsy available in the literature.…”

Section: Enthalpy Of Formation At 0 Kmentioning

confidence: 99%

First-Principles Calculations and CALPHAD Modeling of Thermodynamics

Liu

2009

J. Phase Equilib. Diffus.

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330

112

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Thermodynamics is the key component of materials science and engineering. The manifestation of thermodynamics is typically represented by phase diagrams, traditionally for binary and ternary systems. Consequently, the applications of thermodynamics have been rather limited in multicomponent engineering materials. Computational thermodynamics, based on the CALPHAD approach developed in the last few decades, has released the power of thermodynamics and enabled scientists and engineers to make phase stability calculations routinely for technologically important engineering materials. Within the similar time frame, first-principles quantum mechanics technique based on density functional theory has progressed significantly and demonstrated in many cases the accuracy of predicted thermodynamic properties comparable with experimental uncertainties. In this paper, the basics of the CALPHAD modeling and first-principles calculations are presented emphasizing current multiscale and multicomponent capability. Our research results on integrating first-principles calculations and the CALPHAD modeling are discussed with examples on enthalpy of formation at 0 K, thermodynamics at finite temperatures, enthalpy of mixing in binary and ternary substitutional solutions, defect structure and lattice preference, and structure of liquid, super-cooled liquid, and glass.

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“…+ fcc(Co) → Co 17 Nd 2 , and the peritectic reaction temperature is set to be equal to the melting temperature of Co 17 Nd 2 at 1579 K. Based upon the above fact, Du and Lü [24] predicted that the compound Co 17 Y 2 in the Co-Y system [23] was formed by peritectic reaction because the microstructure of 92.9 at.% Co alloy in the Co-Y system was not presented by Wu et al [23]. However, Golumbfskie and Liu [25] treated Co 17 Y 2 as a congruent melting compound based on the work of Wu et al [23]. Because of the influence of the magnetic contribution to the Gibbs energy causing the instability of Co 5 Nd in the temperature range between 705 and 945 K and Co 7 Nd 2 in the temperature range between 459 and 1063 K as shown in Fig.…”

Section: The Assessed Phase Diagrammentioning

confidence: 99%