Thermodynamic re-assessment of pure chromium using modified segmented regression model

Obaied, Abdulmonem; Bocklund, Brandon; Zomorodpoosh, Setareh; Zhang, Lijun; Otis, Richard; Liu, Zhe; Roslyakova, Irina

doi:10.1016/j.calphad.2020.101762

Cited by 12 publications

(3 citation statements)

References 43 publications

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“…The reliable thermodynamic properties of pure Cr and V are the essential inputs to establish their Gibbs energy expressions. Recently, the measured thermodynamic properties including heat capacity ( C p ), heat content ( H T – H 298 ), enthalpy of fusion for pure Cr and V have been collected and reviewed by Obaied et al [ 19 ] and Arblaster [ 23 ], respectively. The discrepancies of the measured data from different resources have been clearly clarified by them.…”

Section: Resultsmentioning

confidence: 99%

“…To develop an accurate thermodynamic database over the whole temperature region with physical sense, the concept of a third-generation thermodynamic database has been proposed since 1995 [ 14 ]. Under this framework, several research groups [ 14 , 15 , 16 , 17 , 18 , 19 ] have made efforts to establish new thermodynamic models for pure elements by using the Debye or Einstein models. Recently, a kind of third-generation thermodynamic model [ 13 ], which enables one to describe the thermodynamic properties of pure elements down to 0 K as well as thermal vacancy concentration near the melting point, has been proposed by combining the Segmented Regression (SR) model [ 15 ], two-state model [ 20 ] and thermal vacancy description [ 18 ].…”

Section: Introductionmentioning

confidence: 99%

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Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems

Zhang

Chen

et al. 2022

Materials

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The third-generation thermodynamic descriptions for Ta-Cr and Ta-V binary systems were performed to construct the reliable thermodynamic database for refractory high-entropy alloys (RHEAs) containing Laves phase. The third-generation Gibbs energy expressions of pure Cr and V in both solid and liquid phases were established, from which the thermodynamic properties and thermal vacancy can be well described. The thermodynamic descriptions of Ta-Cr and Ta-V over the whole composition and temperature regions were carried out based on the reviewed phase equilibria and thermodynamic data with the CALPHAD (CALculation of PHAse Diagrams) approach. Specifically, the thermodynamic parameters of C14 and C15 Laves phases were evaluated by combining the theoretically computed and experimentally measured thermodynamic properties as well as the semiempirical relations. The calculated phase diagrams and thermodynamic properties in Ta-Cr and Ta-V systems according to the present thermodynamic parameters had a nice agreement with the experimental data even down to 0 K, indicating the reliability of the present modeling.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems

Zhang

Chen

et al. 2022

Materials

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“…Despite the important effect that vacancies can have on multicomponent systems, there is no commonly accepted approach to account for explicit thermal vacancies contributions in Calphad-type assessments 8 . In recent years, 3rd generation Calphad databases have been introduced to develop more physically-based models that can extend the thermodynamic description of materials over the whole temperature range [12][13][14][15][16][17] . However, thermal vacancies effects are still not included in a physically-consistent way 7,8,18,19 .…”

mentioning

confidence: 99%

Including state-of-the-art physical understanding of thermal vacancies in Calphad models

Obaied

Roslyakova

Baben

2022

Sci Rep

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A physically sound thermochemical model accounting for explicit thermal vacancies in elements and alloys is presented. The model transfers the latest theoretical understanding of vacancy formation into the Calphad formalism where it can extend currently available thermodynamic databases to cover vacancy concentrations without a complete re-assessment. The parametrization of the model is based on ab initio-calculated enthalpy of vacancy formation and two model parameters describing the excess heat capacity of vacancy formation. Excellent agreement is obtained with temperature-dependent vacancy concentrations and elemental heat capacities while reasonable extrapolation of phase stability to high temperatures is ensured. Extrapolation to multicomponent systems is reasonable and the long-standing Neumann–Kopp related problem in the Calphad community is solved since multicomponent solid solutions will no longer show fingerprints of elemental heat capacity peaks at their melting points. FCC-Ag, FCC-Al and FCC-Cu, FCC-Zn, FCC-Ni, BCC-Ti, and BCC-W are used as a demonstration, along with the Cu–Zn binary system.

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Melting Point of Pure Cr and Phase Equilibria in the Cr-Si Binary System

Ioroi

Aono

et al. 2022

J. Phase Equilib. Diffus.

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Thermodynamic re-assessment of pure chromium using modified segmented regression model

Cited by 12 publications

References 43 publications

Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems

Third-Generation Thermodynamic Descriptions for Ta-Cr and Ta-V Binary Systems

Including state-of-the-art physical understanding of thermal vacancies in Calphad models

Melting Point of Pure Cr and Phase Equilibria in the Cr-Si Binary System

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