Structural phase transition and elastic properties of ZnSe at high pressure

Varshney, Dinesh; Kaurav, Netram; Sharma, Poorva; Shah, S.; Singh, R. K.

doi:10.1080/01411590410001721481

Cited by 46 publications

(43 citation statements)

References 29 publications

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“…We express the molecular force in the absence of the Lorentz effective field [19][20][21][22][23][24][25][26].…”

Section: Resultsmentioning

confidence: 99%

“…(106) is the thermal phonon pressure. The temperaturedependent second-order elastic constants C ij are derived from the dynamical matrix of modified Rigid Shell model [19][20][21][22][23][24][25][26][35][36][37][38][39][40][41][42] and the method of long waves as Herein, the potential energy incorporates the long-range Coulomb with charge transfer interactions, covalent nature of bonds, and short-range overlap repulsive interaction up to second-neighbour as well charge dipole-dipole and charge dipole-quadruple (van der Waals) interaction.…”

Section: Appendixmentioning

confidence: 99%

“…While discussing the mechanical and thermodynamical properties, the lattice dynamical model based on charge transfer interactions has been found successful [19][20][21][22][23][24][25][26]. The overlap repulsion potential (extended up to second-neighbour ions) is based on Hafemeister and Flygare [27].…”

Section: Introductionmentioning

confidence: 99%

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Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature

Varshney

Shriya

Varshney³

et al. 2015

J Theor Appl Phys

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Pressure-dependent first-order phase transition, mechanical, elastic, and thermodynamical properties of cubic zinc blende to rock-salt structures in 3C silicon carbide (SiC) are presented. An effective interatomic interaction potential for SiC is formulated. The potential for SiC incorporates long-range Coulomb, charge transfer interactions, covalency effect, Hafemeister and Flygare type short-range overlap repulsion extended up to the second-neighbour ions, van der Waals interactions and zero point energy effects. The developed potential including many body non-central forces validates the Cauchy discrepancy successfully to explain the high-pressure structural transition, and associated volume collapse. The 3C SiC ceramics lattice infers mechanical stiffening, thermal softening, and ductile (brittle) nature from the pressure (temperature) dependent elastic constants behaviour. To our knowledge, these are the first quantitative theoretical predictions of the pressure and temperature dependence of mechanical and thermodynamical properties explicitly the mechanical stiffening, thermally softening, and brittle/ductile nature of 3C SiC and still awaits experimental confirmations.

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“…We express the molecular force in the absence of the Lorentz effective field [19][20][21][22][23][24][25][26].…”

Section: Resultsmentioning

confidence: 99%

Section: Appendixmentioning

confidence: 99%

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Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature

Varshney

Shriya

Varshney³

et al. 2015

J Theor Appl Phys

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“…(10) is the potential energy due to the interaction of transferred charge Zef(r(lk, l′k′)) on the atom (lk) with all other ions (l′k′) of charge Z k′ e and separated by a distance r(lk,l′k′); it is named as the TBI since it depends on the coordinates of the three ions (lk), (l′k′) and (l″k″). Details of the method of calculation for elastic and high-pressure properties are reported elsewhere [11]. We shall now compute numerically the high-pressure phase-transition and anharmonic properties for B3 phase.…”

Section: Methods Of Calculationsmentioning

confidence: 99%

High pressure phase transition and variation of elastic constants of diluted magnetic semiconductors

Varshney¹,

Sharma²,

Kaurav³

et al. 2004

Physica Status Solidi (b)

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A theoretical study of the high-pressure phase transition and elastic behavior in diluted magnetic semiconductors Zn 0.83 Mn 0.17 Se, using a three-body interaction (TBI) potential caused by the electron-shell deformation of the overlapping ions is carried out. The estimated values of phase transition pressure and the vast volume discontinuity in pressure-volume (PV) phase diagram indicate the structural phase transition from zincblende (B3) to rock salt (B1). The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. The inconsistency in the deduced value of pressure derivative of second order elastic constant with the available data is attributed to the fact that we derive expressions neglecting thermal effects and assuming the overlap repulsion significant only up to nearest neighbors. The vdW interaction is effective in obtaining the thermodynamical parameters such as Debye temperature, Gruneisen parameter, thermal expansion coefficient, compressibility as well phase stability in diluted magnetic semiconductors. It is revealed that TBI model has a promise to predict the phase transition pressure and the pressure variation of elastic constants of other semiconductors as well.

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“…On the hand, phenomenological lattice models [6,7] have proved very successful in obtaining qualitative and quantitative understanding of binary compounds with proper parameterization. In the present paper, we have chosen two-body interaction potential because it includes vdW attractions, which are not well described by the standard methods currently used in first principle microscopic calculations.…”

Section: Introductionmentioning

confidence: 99%

Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

Kaurav¹,

Verma²,

Choudhary³

et al. 2012

J. Phys.: Conf. Ser.

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Abstract. An effective interionic interaction potential (EIOP) is developed to investigate the pressure induced phase transitions from ZnS-type (B3) to NaCl-type (B1) in XC [X = Si, Ge, and Sn] compounds. The long range Coulomb, van der Waals (vdW) interaction and the shortrange repulsive interaction up to second-neighbor ions within the Hafemeister and Flygare approach with modified ionic charge are properly incorporated in the EIOP. The vdW coefficients are computed following the Slater-Kirkwood variational method, as both the ions are polarizable. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B3 to B1 structure.

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Structural phase transition and elastic properties of ZnSe at high pressure

Cited by 46 publications

References 29 publications

Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature

Elastic and thermodynamical properties of cubic (3C) silicon carbide under high pressure and high temperature

High pressure phase transition and variation of elastic constants of diluted magnetic semiconductors

Pressure induced structural phase transition of XC (X = Si, Ge, Sn)

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