A New Description of Pure C in Developing the Third Generation of Calphad Databases

Bigdeli, Sedigheh; Chen, Qing; Selleby, Malin

doi:10.1007/s11669-018-0679-3

Cited by 34 publications

(23 citation statements)

References 64 publications

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“…The model was successfully used by various authors [5][6][7] to describe the thermodynamic properties of Mn, Co and Pb. However, a satisfying fit could not be obtained using a single characteristic Einstein temperature for C [4] and Sn [3]. Using multiple Einstein temperatures, Eq.…”

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

“…It was recommended as a compromise to describe the heat capacity of compounds either using an Einstein or a Debye model with a constant Debye or Einstein temperature and additional terms given in terms of polynomial functions of temperature to account for the rise of anharmonic contributions at higher temperatures. Although the Debye model gives better results in describing the heat capacity at low temperature, the Einstein model was preferred by Chen and Sundman [9] and following modelers [3][4][5][6][7] as it is easier to implement. The heat capacity of a crystalline phases can then be expressed, excluding any potential magnetic transformations, as [9]:…”

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

“…In addition, the heat capacity of CaO could not be satisfactorily modeled using the additional aT and bT 4 terms presented in Eq. 4.…”

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

“…It is reminded here that an increase of heat capacity before melting is a common feature for oxides as briefly discussed in section 2.1. A better fit could be obtain either by using aT + bT 12 terms, or aT + bT 6 + cT 7 terms instead of the recommended aT + bT 4 terms. However, finding the adequate polynomial function of the temperature was proven not to be straightforward.…”

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

“…The motivation behind this change is that using the traditional polynomial description of the temperature dependence, extrapolations beyond the stability range of the phases may lead to spurious predictions, such as artificial phase stability, or the so-called Kauzmann and inverse Kauzmann paradoxes [2]. Following those guidelines, various authors [3][4][5][6][7][8][9] are currently working toward the development of the so-called 3 rd generation databases.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Deffrennes

Jakse

Alvares

et al. 2020

Calphad

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A complete thermodynamic description of the Ca-O system is proposed including 3 rd generation modelling of crystalline CaO, liquid and amorphous CaO, and crystalline CaO2. Compared to previous modellings, a more robust description of the thermodynamic properties of the binary phases is achieved using data recently obtained by density functional theory calculations and molecular dynamics simulations. The heat capacity of crystalline CaO is reassessed, leading to a noticeably higher value below the melting point compared to previous modellings and resulting in a slightly higher standard entropy. It is highlighted that the parameters given in terms of polynomial functions of temperature that were employed so far in 3 rd generation models to describe anharmonic contributions in the heat capacity of compounds were not suited to satisfactorily describe the thermodynamic properties of crystalline CaO. It is suggested that this observation can be generalized to most refractory oxides. Alternative terms are proposed in the Gibbs energy function that give more flexibility in fitting the experimental data and lead to more numerically reasonable values for the parameters. The liquid and amorphous CaO phase is described using the two-state model, leading to a significant improvement in the description of its heat capacity. The description of crystalline CaO2 is also improved as only estimates of the thermodynamic properties of the compound were available in previous modellings of the system. Finally, phase equilibria data on the Ca-CaO liquidus is reviewed, and it is highlighted that slight discrepancies in the relatively low temperature measurements can lead to significantly different descriptions of the liquid phase.

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Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

“…In addition, the heat capacity of CaO could not be satisfactorily modeled using the additional aT and bT 4 terms presented in Eq. 4.…”

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

Section: Thermodynamic Modelling and Optimization Procedures 31 Modementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Deffrennes

Jakse

Alvares

et al. 2020

Calphad

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Design of advanced steels by integrated computational materials engineering

Lu,

He,

Zheng

2024

Materials Genome Engineering Advances

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The integrated computational materials engineering (ICME) has achieved great success in accelerating the rational design and deployment of new materials. It is a new route of designing new materials and processes and highlighted by Materials Genome Initiative/Engineering that stresses the high‐throughput computation in addition to high‐throughput experimentation and materials informatics. This article presents a brief review on the basic theories and multi‐scale computational tools of ICME to design advanced steel grades, including the first‐principles calculations, the CALPHAD method (i.e., computational thermodynamics) fueled by dedicated databases, diffusion and phase‐field simulations, as well as finite analysis methods and machine learning. In the ICME scheme to deal with steels, the CALPHAD method is considered as the core to readily consider multi‐component systems and integrated to link the microscopic simulations (such as diffusion and phase field method to predict microstructure evolutions in response to external conditions) and macroscopic finite analysis method to deal with mechanical properties. Two applications are also presented to address the new routes to carry out materials design, especially for advanced steels.

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The Specific Heat of Astro-materials: Review of Theoretical Concepts, Materials, and Techniques

et al. 2022

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We provide detailed background, theoretical and practical, on the specific heat of minerals and mixtures thereof, ‘astro-materials,’ as well as background information on common minerals and other relevant solid substances found on the surfaces of solar system bodies. Furthermore, we demonstrate how to use specific heat and composition data for lunar samples and meteorites as well as a new database of endmember mineral heat capacities (the result of an extensive literature review) to construct reference models for the isobaric specific heat cP as a function of temperature for common solar system materials. Using a (generally linear) mixing model for the specific heat of minerals allows extrapolation of the available data to very low and very high temperatures, such that models cover the temperature range between 10 K and 1000 K at least (and pressures from zero up to several kbars). We describe a procedure to estimate cP(T) for virtually any solid solar system material with a known mineral composition, e.g., model specific heat as a function of temperature for a number of typical meteorite classes with known mineralogical compositions. We present, as examples, the cP(T) curves of a number of well-described laboratory regolith analogs, as well as for planetary ices and ‘tholins’ in the outer solar system. Part II will review and present the heat capacity database for minerals and compounds and part III is going to cover applications, standard reference compositions, cP(T) curves, and a comparison with new and literature experimental data.

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A New Description of Pure C in Developing the Third Generation of Calphad Databases

Cited by 34 publications

References 64 publications

Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Thermodynamic modelling of the Ca–O system including 3rd generation description of CaO and CaO2

Design of advanced steels by integrated computational materials engineering

The Specific Heat of Astro-materials: Review of Theoretical Concepts, Materials, and Techniques

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