A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases

Deffrennes, Guillaume; Oudot, B.

doi:10.1016/j.calphad.2021.102291

Cited by 15 publications

(2 citation statements)

References 99 publications

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“…It was firstly and successfully applied for the unary Fe system. Thereafter, the third‐generation CALPHAD models and databases aim to develop a self‐consistent thermodynamic description from 0 K up to high temperatures and to build databases [18–21] …”

Section: Methodsmentioning

confidence: 99%

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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Section: Methodsmentioning

confidence: 99%

Design of advanced steels by integrated computational materials engineering

Lu,

He,

Zheng

2024

Materials Genome Engineering Advances

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“…The function chosen in the studies [9][10][11] to describe lead, aluminum, and copper was employed in this study for the description of the isothermal bulk modulus of tungsten. This function is based on the equation that calculates the isothermal compressibility, as suggested in [16]. To ensure that the adiabatic modulus behavior at high pressures is realistic, three summands should be taken into account in summation.…”

Section: Isothermal Bulk Modulusmentioning

confidence: 99%

Thermodynamic Properties and Equation of State for Tungsten

Kozyrev,

Gordeev

2023

Crystals

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A high-temperature equation of state for tungsten was constructed in this study using experimental data on its thermodynamic properties, thermal expansion, compressibility, and bulk compression modulus. The totality of experimental data were optimized by the temperature-dependent Tait equation over a pressure range from 0 up to 1000 kbar and over a temperature range from 20 K to the melting point. An extended Einstein model was used to describe the temperature dependence of thermodynamic and thermophysical parameters. A linear temperature dependence was embraced for the derivative of the isothermal bulk modulus. The resultant equation of state provides a good fit to the whole set of experimental data within measurement uncertainties associated with individual quantities.

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Thermodynamic Properties and Equation of State for Solid and Liquid Copper

Kozyrev

2023

Int J Thermophys

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A self-consistent model to describe the temperature dependence of the bulk modulus, thermal expansion and molar volume compatible with 3rd generation CALPHAD databases

Cited by 15 publications

References 99 publications

Design of advanced steels by integrated computational materials engineering

Design of advanced steels by integrated computational materials engineering

Thermodynamic Properties and Equation of State for Tungsten

Thermodynamic Properties and Equation of State for Solid and Liquid Copper

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