GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Blanco, María del Carmen del Vando; Francisco, E.; Luaña, Vı́ctor

doi:10.1016/j.comphy.2003.12.001

Cited by 1,795 publications

(869 citation statements)

References 12 publications

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“…To investigate the thermodynamic properties, we employed the quasi-harmonic Debye model, the detailed description of which can be found in the literatures [48,49]. Through this model, one could calculate the thermodynamic parameters including the bulk modulus, thermal expansion coefficient, specific heats, and Debye temperature, etc.…”

Section: Methodsmentioning

confidence: 99%

“…allow a deeper understanding of the relationship between the mechanical properties and the electronic and phonon structure of materials. We investigated the thermodynamic properties of Ti 3 Al 1-x Si x C 2 by using the quasiharmonic Debye model, the detailed description of which can be found in literatures [48,49]. Here we computed the normalized volume, bulk modulus, specific heats, Debye temperature and volume thermal expansion coefficient at different temperatures and pressures.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

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Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Ali

Islam

Hossain

et al. 2012

Physica B: Condensed Matter

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Section: Methodsmentioning

confidence: 99%

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Ali

Islam

Hossain

et al. 2012

Physica B: Condensed Matter

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“…Nevertheless, to account for thermal effects, we have included finite temperature contributions evaluated with a Debye-like model developed in our laboratory that only needs the static bulk modulus calculated at different pressures as input parameter [3].…”

Section: Computational Details and Mechanistic Modelsmentioning

confidence: 99%

On the mechanism of the zircon-reidite pressure induced transformation

Marqués

Contreras‐García

Flórez

et al. 2008

Journal of Physics and Chemistry of Solids

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To cite this version:M. Marqués, J. Contreras-García, M. Flórez, J.M. Recio. On the mechanism of the zircon-reidite pressure induced transformation. Journal of Physics and Chemistry of Solids, Elsevier, 2009, 69 (9) This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting galley proof before it is published in its final citable form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. A c c e p t e d m a n u s c r i p t.On the mechanism of the zircon-reidite pressure induced transformation M. Marqués, J. Contreras-García, M. Flórez, and J. M. RecioDepartamento de Química Física y Analítica, Universidad de Oviedo, E-33006Oviedo, Spain AbstractWe report first principles results of a detailed investigation directed to elucidate mechanistic aspects of the zircon-reidite phase transition in ZrSiO 4 . The calculated thermodynamic boundary is located around 5 GPa, and the corresponding thermal barrier, estimated from temperatures at which the transition is observed at zero and high pressure, is 133 kJ/mol. Under a martensitic perspective, we examine two different transition pathways at the thermodynamic transition pressure. First, the direct, displacive-like, tetragonal I4 1 /a energetic profile is computed using the c/a ratio as the tranformation parameter, and yields a very high activation barrier (236 kJ/mol). Second, a quasi-monoclinic unit cell allows us to characterize a transition path from zircon (β=90 • ) to reidite (β=114.51 • ) with an activation barrier of around 80 kJ/mol at β=104 • . This energy is somewhat lower than our previous estimation and supports the reconstructive nature of the transformation at the thermodynamic transition pressure.

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“…26 The quasi-harmonic Debye model was applied to investigate the thermodynamics properties and the specific procedure of calculation can be found elsewhere. 21 …”

Section: Methodsmentioning

confidence: 99%

“…The thermodynamic parameters of B 4 C 4 , such as Debye temperature, heat capacity, and thermal expansion coefficient, are comprehensively investigated by the quasi-harmonic Debye model. 21 …”

Section: Introductionmentioning

confidence: 99%

Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

Zheng

Luo

2015

AIP Advances

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The compressibility, elastic anisotropy, and thermodynamic properties of the recently proposed tetragonal B4C4 (t-B4C4) are investigated under high temperature and high pressure by using of first-principles calculations method. The elastic constants, bulk modulus, shear modulus, Young’s modulus, Vickers hardness, Pugh’s modulus ratio, and Poisson’s ratio for t-B4C4 under various pressures are systematically explored, the obtained results indicate that t-B4C4 is a stiffer material. The elastic anisotropies of t-B4C4 are discussed in detail under pressure from 0 GPa to 100 GPa. The thermodynamic properties of t-B4C4, such as Debye temperature, heat capacity, and thermal expansion coefficient are investigated by the quasi-harmonic Debye model.

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GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Cited by 1,795 publications

References 12 publications

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

Phase stability, elastic, electronic, thermal and optical properties of Ti3Al1−xSixC2 (0≤x≤1): First principle study

On the mechanism of the zircon-reidite pressure induced transformation

Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B4C4

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