Thermodynamic Properties of Copper in a Wide Range of Pressure and Temperature Within the Quasi-Harmonic Approximation

Kangarlou, Haleh; Abdollahi, Arash

doi:10.1007/s10765-014-1742-x

Cited by 7 publications

(3 citation statements)

References 40 publications

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“…Although this method has been successfully applied for decades, it has limitations: the QHA loses predictive power when anharmonic forces play a major role in the dynamics (as in the case of thermal conductivity), under extreme conditions in term of temperature and pressure, [22,23] or close to their melting point [24]. Despite these limitations, this model has been satisfactorily demonstrated to accurately and robustly predict many temperature-dependent properties for compounds of different nature [25][26][27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Nath

Plata

Usanmaz

et al. 2016

Computational Materials Science

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In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational materials science. As a benchmark test to address the accuracy of the method and implementation, the specific heats capacities, thermal expansion coefficients, Grüneisen parameters and bulk moduli have been calculated for 130 compounds. It is found that QHA-APL can reliably predict such values for several different classes of solids with root mean square relative deviation smaller than 28% with respect to experimental values. The automation, robustness, accuracy and precision of QHA-APL enable the computation of large material data sets, the implementation of repositories containing thermal properties, and finally can serve the community for data mining and machine learning studies.

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Section: Introductionmentioning

confidence: 99%

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Nath

Plata

Usanmaz

et al. 2016

Computational Materials Science

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“…This can anyway not be the case in our model since, by construction, C p converges towards the ambient pressure SGTE value. The C p at high pressure is therefore essentially unchanged from the ambient pressure value which is at odds with the predictions of physically-derived models [59][60][61]. Also, a minimum of the C p is observed around 1 GPa which is an anomaly.…”

Section: Remaining Issuesmentioning

confidence: 58%

Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part I: Modeling of platinum at high pressure/high temperature

Joubert

Crivello

Deffrennes

2021

Calphad

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“…A thermo-mechanical model allowing for liquid PCM density variation at high [26,32] and Cu [33][34][35] Table 2 Properties of SiC [36] and Ni [37] in simulations. which can be easily transformed into Eqn.…”

Section: Discussionmentioning

confidence: 99%

Heat storage performance analysis and parameter design for encapsulated phase change materials

Romagnoli

Al‐Duri

et al. 2018

Energy Conversion and Management

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This paper establishes a thermo-mechanical model considering the liquid density variation to explore the comprehensive energy storage performance of two types of smallsized encapsulated phase change materials (PCMs) as well as effects of shell thickness. The study shows that the varying ranges of internal pressure, melting temperature and latent heat are markedly diminished during melting of PCMs after taking into account the liquid density variation. The decrease of shell thickness leads to a decrease of maximum internal pressure and a larger decrease of critical cracking pressure, which will increase the risk of shell cracking. The decrease in shell thickness slows down the increase in melting temperature and the decrease in latent heat during the melting process, which consequently reduces the melting time and increases the stored latent energy. These results indicate that reducing shell thickness of encapsulated PCMs is favourable for elevating energy charging rate and energy storage capacity while it is harmful to mechanical stability. The Cu/Ni capsule has smaller critical core/shell size ratio to avoid cracking than the salts/SiC capsule, while the former offers a shorter melting period. This implies that physical properties of materials of PCM capsules should be carefully considered for improving mechanical stability and melting dynamics. This study is helpful for selection of appropriate shell thickness and materials to achieve excellent comprehensive energy storage performance of encapsulated PCMs.

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Thermodynamic Properties of Copper in a Wide Range of Pressure and Temperature Within the Quasi-Harmonic Approximation

Cited by 7 publications

References 40 publications

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation

Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part I: Modeling of platinum at high pressure/high temperature

Heat storage performance analysis and parameter design for encapsulated phase change materials

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