An equation of state applied to solid up to 1 TPa

Roy, Sushil Bose; Roy, Papiya Bose

doi:10.1088/0953-8984/11/50/328

Cited by 31 publications

(22 citation statements)

References 36 publications

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“…The experimental data of V 0 and fitted parameters B 0 (GPa) and B 0 for BN, ASJ, MRS3, SMS3, and SMS4 EOSs. The values of fitted parameters for KD EOS refer to [40], for other EOSs refer to [18]. In our calculations, it is found that the parameters of Baonza EOS are sensitive to the fitting approach.…”

Section: Resultsmentioning

confidence: 93%

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Two Universal Equations of State for Solids

Sun

Guo

et al. 2010

Zeitschrift Für Naturforschung A

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In this paper, two equations of state (EOSs) (Sun Jiu-Xun-Morse with parameters n = 3 and 4, designated by SMS3 and SMS4) with two parameters are proposed to satisfy four merits proposed previously and give improved results for the cohesive energy. By applying ten typical EOSs to fit experimental compression data of 50 materials, it is shown that the SMS4 EOS gives the best results; the Baonza and Morse EOSs give the second best results; the SMS3 and modified generalized Lennard-Jones (mGLJ) EOSs give the third best results. However, the Baonza and mGLJ EOSs cannot give physically reasonable values of cohesive energy and P-V curves in the expansion region; the SMS3 and SMS4 EOS give fairly good results, and have some advantages over the Baonza and mGLJ EOSs in practical applications.

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Section: Resultsmentioning

confidence: 93%

“…Only the KD EOS is a three-parameter equation, the other EOSs are two-parameter equations. All experimental data for V (P, T 0 )/V (0, T 0 ) are taken from Kennedy and Keeler (1972) [35], except for n-H 2 [36 -38], W [39], and NaCl [40]. The average fitting errors for pressure (P = f (V )) have been listed in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Two Universal Equations of State for Solids

Sun

Guo

et al. 2010

Zeitschrift Für Naturforschung A

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“…[35][36][37][38] Roy and Roy 39 gave a good review and evaluate the fittings of the currently used EOSs. Their proposed 40 threeparameter empirical EOS is…”

Section: Empirical Eossmentioning

confidence: 99%

Semiempirical pressure-volume-temperature equation of state: MgSiO3 perovskite is an example

Garai

2007

Journal of Applied Physics

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Simple general formula describing the pressure-volume-temperature relationships ͑p-V-T͒ of elastic solids is constructed from theoretical considerations. The semiempirical equation of state ͑EOS͒ was tested to experiments of perovskite 0 -109 GPa and 293-2000 K. The parameters providing the best fit are B 0 = 267.5 GPa, V 0 = 24.284 cm 3 , ␣ 0 = 2.079ϫ 10 −5 K −1 , ‫ץ‬B 0 / ‫ץ‬p = 1.556, and ‫␣ץ‬ 0 / ‫ץ‬p = −1.098ϫ 10 −7 K −1 GPa −1 . The root-mean-square deviations ͑RMSDs͒ of the residuals are 0.043 cm 3 , 0.79 GPa, and 125 K for the molar volume, pressure, and temperature, respectively. These RMSD values are in the range of the uncertainty of the experiments, indicating that the five-parameter semiempirical EOS correctly describes the p-V-T relationships of perovskite. Separating the experiments into 200 K ranges the semiempirical EOS was compared to the most widely used finite strain, interatomic potential, and empirical isothermal EOSs such as the Birch-Murnaghan, the Vinet, and the Roy-Roy, respectively. Correlation coefficients, RMSDs of the residuals, and Akaike Information Criteria were used for evaluating the fitting. Based on these fitting parameters under pure isothermal conditions the semiempirical p-V EOS is slightly weaker than the Birch-Murnaghan and Vinet EOSs; however, the semiempirical p-V-T EOS is superior in every temperature range to all of the investigated conventional isothermal EOSs.

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“…They have attracted attention of many researchers [1][2][3][4][5][6][7][8][9]. The study of effect of temperature and pressure on hydrides is also very important from structural point of view [2][3][4][5][6][7][8][9][10][11][12]. These hydrides undergo structural phase transition B 1 −B 2 at elevated pressure [2][3][4][5][6].…”

Section: Introductionmentioning

confidence: 99%

“…These hydrides undergo structural phase transition B 1 −B 2 at elevated pressure [2][3][4][5][6]. The effect of temperature has also been investigated by many workers [10][11][12]. B 1 −B 2 transition can be explained by the Berger mechanism [13] by two ion rhombohedral primitive cells.…”

Section: Introductionmentioning

confidence: 99%

Structural Properties of Some Alkali Metal Hydrides at High Temperature and Pressure

Thakre

Singh

2018

Acta Phys. Pol. A

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In this paper we have developed a realistic interaction potential model to study the high pressure phase transition of ionic alkali-metal compounds KH and NaH, having B1 structure at room temperature. We have theoretically investigated phase transition pressures and volume collapses of KH and NaH at high temperatures, and found results well suited with available experimental data. The elastic constants and their pressure derivatives are reported first time. The thermodynamical properties of B1 phase of KH and NaH are also predicted. The inclusion of temperature effect in TBIP makes the present model realistic and suitable for theoretical high-pressure studies.

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An equation of state applied to solid up to 1 TPa

Cited by 31 publications

References 36 publications

Two Universal Equations of State for Solids

Two Universal Equations of State for Solids

Semiempirical pressure-volume-temperature equation of state: MgSiO3 perovskite is an example

Structural Properties of Some Alkali Metal Hydrides at High Temperature and Pressure

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