Thermodynamic quantities of metals investigated by an analytic statistical moment method

Masuda‐Jindo, K.; Hùng, Vũ Văn; Tam, Pham Dinh

doi:10.1103/physrevb.67.094301

Cited by 90 publications

(77 citation statements)

References 70 publications

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“…For noble metals, we have also performed the similar calculations using the electronic many body potentials [11], and found that the calculated results are essentially the same as those by using the LJ potentials. Figure 2 shows the melting temperatures of the diamond cubic Si and zincblende GaP, AlP and AlAs crystals, calculated by using the Stringer-Weber potentials [18], as a function of the pressure.…”

Section: Resultsmentioning

confidence: 70%

“…Here, it is noted that the analytic expressions of the free energies [7][8][9][10][11][12][13][14] directly allow us to evaluate the hydrostatic pressure P. From the limiting condition of the absolute stability for the crystalline phase,…”

Section: Equation Of States and Melting Temperatures By Smmmentioning

confidence: 99%

“…High pressure behaviour of materials is also of great interest from the viewpoints of geophysics [5] as well as of solid state sciences and technologies, e.g., in relation to the residual stresses in solid-state devices [6]. It is the purpose of the present paper to study the pressure dependence of the melting temperatures of metals and semiconductors on the basis of the statistical moment method (SMM) [7][8][9][10][11][12][13][14].…”

Section: Introductionmentioning

confidence: 99%

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Equation of states and melting temperatures of diamond cubic and zincblende semiconductors: pressure dependence

Hùng¹,

Masuda‐Jindo

Hanh³

et al. 2008

J. Phys.: Conf. Ser.

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Abstract:The pressure dependence of the melting temperatures of tetrahedrally coordinated semiconductors are studied using the equation of states derived from the statistical moment method, in comparison with those of the normal metals. Using the general expressions of the limiting temperatures m T , we calculate the "melting" temperatures of the semiconductor crystals and normal metals as a function of the hydrostatic pressure. The physical origins for the inverse pressure dependence of m T observed for tetrahedrally coordinated semiconductors are also discussed.

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Section: Resultsmentioning

confidence: 70%

Section: Equation Of States and Melting Temperatures By Smmmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Equation of states and melting temperatures of diamond cubic and zincblende semiconductors: pressure dependence

Hùng¹,

Masuda‐Jindo

Hanh³

et al. 2008

J. Phys.: Conf. Ser.

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“…We find the free energy of the crystal using the statistical moment method as [17,19] Then, the energy of the crystal equal to …”

Section: Thermodynamic Quantities Of Bcc Metals At High Pressurementioning

confidence: 99%

Equation of state and thermodynamic properties of BCC metals

Hoa

Lee

2017

AJSTD

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The moment method in statistical dynamics is used to study the equation of state and thermodynamic properties of the bcc metals taking into account the anharmonicity effects of the lattice vibrations and hydrostatic pressures. The explicit expressions of the lattice constant, thermal expansion coefficient, and the specific heats of the bcc metals are derived within the fourth order moment approximation. The thermodynamic quantities of W, Nb, Fe, and Ta metals are calculated as a function of the pressure, and they are in good agreement with the corresponding results obtained from the first principles calculations and experimental results. The effective pair potentials work well for the calculations of bcc metals. INTRODUCTIONThe study of high pressure behaviour of materials has become quite interesting in recent years since the discovery of new crystal structures and due to many geophysical and technological applications. A lot of theoretical models have been proposed in order to predict the P-V-T equation of state (EQS) at the high pressure domain. Using the input data as the volume , the bulk modulus ,etc., at the available low-pressure, these EQS models predict the highpressure behaviours of materials. However, the results obtained from these semi-empirical models depend on the input data and the kinds of model. [3,4] have been restricted to the calculation of structural and thermal properties of quantum solids or to the calculation of equations of state of condensed rare gases. Within the framework of the density-functional theory (DFT) [5], the thermodynamic properties of solids under a constant pressure can be calculated from the first-principles caculations . For ordered solids, the free energy at finite temperature has contributions from both the lattice vibrations and the thermal excitation of electrons. In the quasiharmonic approximation, the free energy is calculated by adding a dynamical contribution which is approximated by the free energy of a system of harmonic oscillators corresponding to the crystal vibrational modes (phonons)-to a static contribution-which is accessible to standard DFT calculations [6]. Vibrational modes are treated quantum mechanically, but the full Hamiltonian is approximated by a harmonic expansion about the equilibrium atomic

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“…Their analytical expressions have been derived based on statistical moment method (SMM) [19][20][21] which includes anharmonic e ects. In this connection the MSRD, MSD and displacement correlation function (DCF) are in close relation.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

Hùng¹,

Toan²,

Duc³

et al. 2015

Open Physics

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Thermodynamic properties of semiconductor compounds have been studied based on Debye-Waller factors (DWFs) described by the mean square displacement (MSD) which has close relation with the mean square relative displacement (MSRD). Their analytical expressions have been derived based on the statistical moment method (SMM) and the empirical many-body Stillinger-Weber potentials. Numerical results for the MSDs of GaAs, GaP, InP, InSb, which have zinc-blende structure, are found to be in reasonable agreement with experiment and other theories. This paper shows that an elements value for MSD is dependent on the binary semiconductor compound within which it resides.

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Thermodynamic quantities of metals investigated by an analytic statistical moment method

Cited by 90 publications

References 70 publications

Equation of states and melting temperatures of diamond cubic and zincblende semiconductors: pressure dependence

Equation of states and melting temperatures of diamond cubic and zincblende semiconductors: pressure dependence

Equation of state and thermodynamic properties of BCC metals

Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

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