Finite-temperature thermophysical properties of fcc-Ca

Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.; Jani, A. R.

doi:10.1140/epjb/e2007-00196-1

Cited by 13 publications

(17 citation statements)

References 24 publications

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“…(ii) Equation 9 provides the quantitative assessment of the philosophies involved in determining the Grüneisen parameter through parameter λ. In a previous study [21], we have also noted that the volumetric thermal expansion is highly sensitive to the choice of λ and, therefore, θ D (λ) will be, since a major contribution to θ D (λ) comes from the coefficient of thermal expansion [29,30].…”

Section: Extension Of Mfpmentioning

confidence: 91%

“…As noted earlier, different authors have used different means to construct the MFP [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21], but we follow the one due to Wang and co-workers in conjunction with the local pseudopotential due to Fiolhais et al [22,23]. Assuming the vibration of the lattice ion is symmetrical with respect to its equilibrium position, Wang and Li [9] have proposed an analytical form for the MFP, as given by…”

Section: Choice Of Parameter λ In Mfpmentioning

confidence: 99%

“…(See Refs. [15,16,21] for computational details.) The vibrational free energy due to lattice ions within the MFP formalism is given as follows:…”

Section: Choice Of Parameter λ In Mfpmentioning

confidence: 99%

“…Bhattacharya and Menon [14] have calculated the ionic free energy using the scaled binding energy. They suggested an improvement over the MFP calculated by Wang and Li [9] and Bhatt et al [21], if the parameter λ is treated as a free parameter. (A detailed discussion regarding the parameter λ and its effect on different properties is given in the next section.)…”

Section: Introductionmentioning

confidence: 99%

“…In the past, different philosophies were used to compute the mean-field potential (MFP): free volume theory [2][3][4][5][6], Debye-Grüneisen theory [7], classical cell-model [8], and 0 K isotherm-based MFP [9,[11][12][13][14][15][16][17][18][19][20][21]. Wang and his coworkers [9,10,[18][19][20], and others [11][12][13][14][15][16][17]21] have proposed a method of modeling the vibrational free energy in terms of the 0 K total energy from the concept of the MFP approach. The concept of the MFP due to Wang and co-workers does not require detailed electronic band structure calculations over the complete density range of interest.…”

Section: Introductionmentioning

confidence: 99%

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High-Temperature Vibrational Properties and Melting Curve of Aluminum

et al. 2010

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The mean-field theory due to Wang and Li (Phys Rev B 63:196, 2000) to calculate the effective mean potential experienced by vibrating ions in a crystal is used to compute the ion-motional free energy. An improvement is sought by treating the parameter λ, entering an expression of the mean-field potential (MFP), as a free parameter for the case of aluminum. Although a corresponding expression for the Grüneisen parameter (γ ) is significantly different then the known cases, namely, those due to (i) Slater, (ii) Dugdale and MacDonald, (iii) free volume theory, and (iv) Barton and Stacey, its value is very close to the experimental result. Significant improvement is observed for high-temperature thermodynamics of aluminum with the new choice of λ, or equivalently γ . Also, the present improved scheme is extended to measure the vibrational response of the crystal. Recently, Bhatt et al. (Philos Mag 90:1599, 2010 have demonstrated that the mean frequency (ω ) calculated by the MFP approach in conjunction with the density-dependent local pseudopotential suffices to characterize the crystal at finite temperatures. Relating ω to the Debye frequency, vibrational properties like the Debye temperature, the mean-square displacement, and entropy are obtained as a function of temperature. Further, a generalized melting law is derived by combining the MFP approach to Lindemann's law, where the effect of different choices of the parameter λ is now explicitly included into the description. Results so obtained for different physical properties are analyzed and discussed in the light of recent first principles and experimental findings.

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Section: Extension Of Mfpmentioning

confidence: 91%