Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Otero-de-la-Roza, Alberto; Abbasi-Pérez, David; Luaña, Vı́ctor

doi:10.1016/j.cpc.2011.05.009

Cited by 765 publications

(297 citation statements)

References 38 publications

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“…It is rather well known the pressure and temperature effects on bulk modulus of materials, because these two quantities play a very important role in the area of high-pressure and hightemperature science [13]. The isothermal bulk modulus BT is very important quantity, it can be determined as a function of pressure and temperature using the following expression [11]:…”

Section: Resultsmentioning

confidence: 99%

“…The Debye temperature θD is one a fundamental thermophysical property of material; it is used to distinguish between high and low temperature regions [14]. In quasi-harmonic Debye model, θD can be calculated using the following formula [11].…”

Section: Resultsmentioning

confidence: 99%

“…In order to study the thermal properties of Thallium-phosphide material at zero-temperature and at standard ambient temperature (298 K) in the range of pressure from 0 to 12 GPa, the Debye model approximation [10] is applied; our calculations are implemented through the Gibbs code [11]. The Gibbs code is used to predict the thermodynamic properties from the minimization of Energy-Volume (E, V) data.…”

Section: Methodsmentioning

confidence: 99%

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Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

Daoud¹

2017

IJPR

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The thermal properties of cubic zincblende (B3) thallium -phosphide (TlP) compound under high pressure up to 12 GPa have been studied using the quasi-harmonic Debye model approximation. The relative unit cell volume, the isothermal bulk modulus, the first order derivative isothermal bulk modulus, the Debye temperature and the Grüneisen parameter are studied at zero-temperature and at standard ambient temperature (298 K) respectively. Our obtained values of the different previous quantities are in general in agreement compared to other theoretical data of the literature.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

Daoud¹

2017

IJPR

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“…Otero-de-la-Roza and 221 Luaña 2011a; Otero-de-la-Roza and Luaña 2011b; Luo et al 2013). The simplest such correction is 222 the PSHIFT EEC, in which an additional term E correction = P shift V is added to the energy of the cell 223 (Otero-de-la-Roza et al 2011). In the case of GGA functionals, P shift > 0, reducing the unit cell 224 volume at constant pressure.…”

Section: High Pressure Elasticitymentioning

confidence: 99%

The effect of cation order on the elasticity of omphacite from atomistic calculations

Skelton

Walker

2015

Phys Chem Minerals

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9Omphacite, a clinopyroxene mineral with two distinct crystallographic sites, M1 and M2, and 10 composition intermediate between diopside and jadeite, is abundant throughout the Earth's upper 11 mantle, and is the dominant mineral in subducted oceanic crust. Unlike the end-members, 12 omphacite exists in two distinct phases, a P2/n ordered phase at low temperature and a high-13 temperature C2/c disordered phase. The crystal structure and full elastic constants tensor of ordered 14 P2/n omphacite have been calculated to 15 GPa using plane-wave density functional theory. Our 15 results show that several of the elastic constants, notably C 11 , C 12 , and C 13 deviate from linear-16 mixing between diopside and jadeite. The anisotropy of omphacite decreases with increasing 17 pressure and, at 10 GPa, is lower than that of either diopside or jadeite. The effect of cation disorder 18 is investigated through force-field calculations of the elastic constants of Special Quasirandom 19 2 Structures supercells with simulated disorder over the M2 sites only, and over both cation sites. 20These show that cation order influences the elasticity, with some components displaying particular 21 sensitivity to order on a specific cation site. C 11 , C 12 , and C 66 are sensitive to disorder on M1, while 22 C 22 is softened substantially by disorder on M2, but insensitive to disorder on M1. This shows that 23 the elasticity of omphacite is sensitive to the degree of disorder, and hence the temperature. We 24 expect these results to be relevant to other minerals with order-disorder phase transitions, implying 25 that care must be taken when considering the effects of composition on seismic anisotropy. 26

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“…The thermodynamic potential considered there contains the elastic (static) energy, vibrational energy, as well as the electronic contribution 27,31 . In this context it is worth mentioning that recently the computational method for the Gibbs energy has been presented, which is suitable for solids under the quasi-harmonic approximation 44 . In all these papers the electronic energy is taken in the simplest (Sommerfeld) approximation, and the vibrational energy is calculated from the Debye model in quasi-harmonic approximation.…”

Section: Introductionmentioning

confidence: 99%

A self-consistent thermodynamic model of metallic systems. Application for the description of gold

Balcerzak

Szałowski

Jaščur

2014

Journal of Applied Physics

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Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Cited by 765 publications

References 38 publications

Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

Thermal properties of cubic zincblende thallium-phosphide from quasi-harmonic Debye model approximation

The effect of cation order on the elasticity of omphacite from atomistic calculations

A self-consistent thermodynamic model of metallic systems. Application for the description of gold

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