A thermodynamic description of data for pure Pb from 0 K using the expanded Einstein model for the solid and the two state model for the liquid phase

Khvan, A.; Dinsdale, Alan; Uspenskaya, I. A.; Zhilin, M.; Babkina, T. S.; Phiri, A. M.

doi:10.1016/j.calphad.2017.12.008

Cited by 41 publications

(17 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Although this model is simple, it has so far proven to describe Ni, Cr, [4] Mn, [5,6] Co [7] and Pb. [8] In the present article unary carbon, C, is reassessed.…”

Section: Introductionmentioning

confidence: 83%

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

Bigdeli

Chen²,

Selleby

2018

J. Phase Equilib. Diffus.

View full text Add to dashboard Cite

In connection to developing the third generation of Calphad databases a new thermodynamic description is presented for unary carbon. Models used in this work have more physical basis and are valid down to 0 K. The anisotropy in graphite, caused by weak Van der Waals interplane forces makes it impossible to fit the heat capacity data by a single Einstein temperature for modelling the harmonic vibration of the atoms. By using multiple Einstein temperatures this problem is solved and a good agreement with the experimental data at both low and other temperatures is achieved. Diamond is modeled using multiple Einstein temperatures due to its specific heat capacities at very low temperatures too, and the two-state model is used for modelling the liquid phase.

show abstract

“…Although this model is simple, it has so far proven to describe Ni, Cr, [4] Mn, [5,6] Co [7] and Pb. [8] In the present article unary carbon, C, is reassessed.…”

Section: Introductionmentioning

confidence: 83%

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

Bigdeli

Chen²,

Selleby

2018

J. Phase Equilib. Diffus.

View full text Add to dashboard Cite

show abstract

“…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%

“…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%

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

Deffrennes

Jakse

Alvares

et al. 2020

Calphad

View full text Add to dashboard Cite

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.

show abstract

“…* On the basis of thermodynamic calculations the reasons are revealed and recommendations on optimization of compositions of steels for the purpose of elimination of formation of nonmetallic inclusions at welding of HDV of branch pipes are issued * On the basis of thermodynamic calculations and experimental studies, the causes and mechanisms of formation of harmful inclusions of non-ferrous impurities of non-ferrous metals on the surface of steels made of secondary raw materials were found. * Work is underway to create a new generation pure and pure element substances database (Calphad 3-0) within the SGTE consortium to replace the existing Pure Elements Database 1991 [22,25].…”

Section: Review Of Previous Research Developed By Authors and Their Rmentioning

confidence: 99%

Quantum methods in the development of new materials

Сон¹,

Abrikosov²,

Khvan³

et al. 2019

phst

View full text Add to dashboard Cite

The analysis of quantum methods for supercomputer simulations "ab initio", quantum Monte-Carlo (QMC), Density Functional Theory (DFT) and semiempirical approaches like Tomas-Fermi at finite temperatures (TFFT) for gas, plasma and solid phases equilibrium thermodynamics and transport properties are presented. Thermodynamic potentials, entropy, specific enthalpy and their derivatives, specific heat capacity, velocity of sound, shock wave entropy behavior, diffusion, thermal and electrical conductivity, dielectric functions of the new materials for Atomic Energy Industry are analysed. The results are presented in the developed Data Base of Atomic Materials. Equation of state for aluminium melting, temperature dependence of Al thermal conductivity, the thermal pressure of the electrons for tungsten and Al dielectric function are obtained on the basis of experiment and simulation and compared with other works. Al shock adiabats, Al temperature-density and Al sound velocity are analysed by using QMD and MPTEOS simulations. Porous W pressure-mass velocity is investigated using experiments and simulations by QMD.

show abstract

A thermodynamic description of data for pure Pb from 0 K using the expanded Einstein model for the solid and the two state model for the liquid phase

Cited by 41 publications

References 40 publications

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

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

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

Quantum methods in the development of new materials

Contact Info

Product

Resources

About