Relation between thermal expansivity and bulk modulus for ionic solids at high temperatures

Singh, B. P.; Srivastava, Shivam; Dinesh, Krishnamoorthy

doi:10.1016/j.physb.2003.12.020

Cited by 22 publications

(11 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ab initio quasi-harmonic calculation reproduces well the experimental data [48,49] and thermodynamic assessments [50,51] up to the Debye temperature of the phase (i.e., Θ D = 945 K); then, a deviation occurs due to a common drawback of QHA at low-pressure and high-temperature conditions. In particular, while experimental observations point out a decrease of αK T values beyond T ≈ 1000 K, ab initio results attain an asymptotic value due to the functional form of Equation (4) or (7).…”

Section: Thermal Expansion and Thermophysical Propertiessupporting

confidence: 57%

“…Figure 1. Ab initio B3LYP results for the product αKT of MgO, as compared to experimental data [48,49] and thermodynamic assessments [50,51]. ΘD = 945 K is the Debye temperature.…”

Section: Thermal Expansion and Thermophysical Propertiesmentioning

confidence: 99%

“…GGA calculations [61] are in good agreement with B3LYP at low temperatures, while they give lower values of K′T in the medium-to high-temperature range. [48,49] and thermodynamic assessments [50,51]. Θ D = 945 K is the Debye temperature.…”

Section: Thermal Expansion and Thermophysical Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

Belmonte

2017

Minerals

View full text Add to dashboard Cite

Ab initio thermodynamic properties, equation of state and phase stability of periclase (MgO, B1-type structure) have been investigated in a broad P-T range (0-160 GPa; 0-3000 K) in order to set a model reference system for phase equilibria simulations under deep Earth conditions. Phonon dispersion calculations performed on large supercells using the finite displacement method and in the framework of quasi-harmonic approximation highlight the performance of the Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid density functional in predicting accurate thermodynamic functions (heat capacity, entropy, thermal expansivity, isothermal bulk modulus) and phase reaction boundaries at high pressure and temperature. A first principles Mie-Grüneisen equation of state based on lattice vibrations directly provides a physically-consistent description of thermal pressure and P-V-T relations without any need to rely on empirical parameters or other phenomenological formalisms that could give spurious anomalies or uncontrolled extrapolations at HP-HT. The post-spinel phase transformation, Mg 2 SiO 4 (ringwoodite) = MgO (periclase) + MgSiO 3 (bridgmanite), is taken as a computational example to illustrate how first principles theory combined with the use of hybrid functionals is able to provide sound results on the Clapeyron slope, density change and P-T location of equilibrium mineral reactions relevant to mantle dynamics.

show abstract

Section: Thermal Expansion and Thermophysical Propertiessupporting

confidence: 57%

“…Figure 1. Ab initio B3LYP results for the product αKT of MgO, as compared to experimental data [48,49] and thermodynamic assessments [50,51]. ΘD = 945 K is the Debye temperature.…”

Section: Thermal Expansion and Thermophysical Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

Belmonte

2017

Minerals

View full text Add to dashboard Cite

show abstract

“…Compounds of alkali metals with halogen elements are crystalline solids, which are of great interest from both the theoretical and experimental standpoints and have a special place in chemistry since they are simple ionic molecules. Alkali halides are relatively easy to subject to theoretical treatment since they have simple structure and are bound by the well-understood Coulomb forces between the ions [1][2][3]. Alkalineearth compounds are important in geophysical science and research since they are the link between the highly ionic alkali halides and covalent III-V compounds.…”

mentioning

confidence: 99%

An empirical model for bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids

Verma

2009

Physica Status Solidi (b)

View full text Add to dashboard Cite

In this paper we present empirical models for ground‐state properties such as bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids. The bulk moduli and cohesive energy of these solids exhibit a linear relationship when plotted on a log–log scale versus the nearest‐neighbor distance d (Å), but fall on different straight lines according to the product of valence electrons of the solids. We have applied the proposed relations to alkali halides, alkaline‐earth chalcogenides, binary and ternary tetrahedral semiconductors and found a better agreement with experimental data as compared to the values evaluated by earlier researchers. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

show abstract

“…The largest discrepancy was for NaCl where our result although too large by 20% was somewhat better than LDA. [41][42][43] (h) Ref 44,45 Next we consider the fundamental band-gaps. The values of ( ) Table 1 were used to compute the fundamental band-gaps of different materials.…”

Section: The Effect Of the Range-parameter On The Band Structurementioning

confidence: 99%

A new generalized Kohn–Sham method for fundamental band-gaps in solids

Eisenberg

Baer

2009

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Relation between thermal expansivity and bulk modulus for ionic solids at high temperatures

Cited by 22 publications

References 14 publications

First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

First Principles Thermodynamics of Minerals at HP–HT Conditions: MgO as a Prototypical Material

An empirical model for bulk modulus and cohesive energy of rocksalt‐, zincblende‐ and chalcopyrite‐structured solids

A new generalized Kohn–Sham method for fundamental band-gaps in solids

Contact Info

Product

Resources

About