Pressure Induced Structural Phase Transition in InP at Room Temperature

2016 ◽  
Vol 28 ◽  
pp. 98-100
Author(s):  
Pooja Pawar ◽  
Shilpa Kapoor ◽  
Sadhna Singh
Keyword(s):  
Phase Transition ◽  
Structural Phase ◽  
Theoretical Data ◽  
Effect Of Temperature ◽  
Repulsive Interaction ◽  
Transition Pressure ◽  
Phase Transition Pressure ◽  
Realistic Interaction ◽  
Range Overlap ◽  
Three Body

We have investigated the pressure induced phase transition of InP from ZB to NaCl structure associated by using realistic interaction potential model (RIPM), which is modified by taking effect of temperature. This model consists of coulomb interaction, three body interaction, and short range overlap repulsive interaction up to second nearest neighbour. Phase transition pressure is associated with a sudden collapse in volume showing the incidence of first order phase transition. The phase transition pressure and associated volume collapses obtained from present model show a generally good agreement with the available experimental and theoretical data.

Structural and elastic properties of barium chalcogenides (BaX, X=O, Se, Te) under high pressure

Open Physics ◽  
2008 ◽  
Vol 6 (2) ◽  
Author(s):  
Purvee Bhardwaj ◽  
Sadhna Singh ◽  
Neeraj Gaur
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Elastic Constants ◽  
Structural Phase ◽  
Transition Pressure ◽  
Phase Transition Pressure ◽  
Cscl Structure ◽  
Three Body ◽  
Derivatives Of ◽  
Good Agreement

AbstractIn the present paper we have investigated the high-pressure, structural phase transition of Barium chalcogenides (BaO, BaSe and BaTe) using a three-body interaction potential (MTBIP) approach, modified by incorporating covalency effects. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and associated volume collapses obtained from TBIP show a reasonably good agreement with experimental data. Here, the transition pressure, NaCl-CsCl structure increases with decreasing cation-to-anion radii ratio. In addition, the elastic constants and their combinations with pressure are also reported. It is found that TBP incorporating a covalency effect may predict the phase transition pressure, the elastic constants and the pressure derivatives of other chalcogenides as well.

Phase transition in CeSe, EuSe and LaSe under high pressure

Open Physics ◽  
2007 ◽  
Vol 5 (4) ◽  
Author(s):  
Sadhna Singh ◽  
R. Singh ◽  
Atul Gour
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Elastic Behavior ◽  
Transition Pressure ◽  
High Pressure Phase Transition ◽  
Phase Transition Pressure ◽  
Volume Collapse ◽  
Range Overlap ◽  
Three Body ◽  
Repulsive Forces

AbstractThe high pressure phase transition and elastic behavior of rare earth monoselenides (CeSe, EuSe and LaSe) which crystallize in a NaCl-structure have been investigated using the three body interaction potential (TBIP) approach. These interactions arise due to the electronshell deformation of the overlapping ions in crystals. The TBP model consists of a long range Coulomb, three body interactions and the short range overlap repulsive forces operative up to the second neighboring ions. The authors of this paper estimated the values of the phase transition pressure and the associated volume collapse to be closer than other calculations. Thus, the TBIP approach also promises to predict the phase transition pressure and pressure variations of elastic constants of lanthanide compounds.

Structural Phase Transformation in SiC and PtC under Pressure

2013 ◽  
Vol 547 ◽  
pp. 79-82
Author(s):  
Sadhna Singh ◽  
V. Abdul Shukoor ◽  
M. Faisal Shareef
Keyword(s):  
Phase Transition ◽  
Nearest Neighbor ◽  
Structural Phase ◽  
Body Interaction ◽  
First Order Phase Transition ◽  
Phase Transition Pressure ◽  
Range Overlap ◽  
Three Body ◽  
Repulsive Forces ◽  
First Order Phase

The study of pressure induced structural phase transition of silicon carbide and platinum carbide which crystallize in zinc blende structure (B3), has been carried out using the well described three body interaction potential model (TBIPM). Our present TBIP model consists of long range Coulombic, three body interaction and the short range overlap repulsive forces operative up to next nearest neighbor ions. These materials exhibit a first order phase transition from their ZnS (B3) to NaCl (B1) structure. The phase transition pressure for SiC and PtC are 94.5 GPa and 50GPa respectively.

PRESSURE INDUCED PHASE TRANSITION (B3–B1) AND ELASTIC PROPERTIES OF II–VI ZnSe SEMICONDUCTORS

2012 ◽  
Vol 26 (14) ◽  
pp. 1250077
Author(s):  
DINESH VARSHNEY
Keyword(s):  
Phase Transition ◽  
Nearest Neighbor ◽  
Electron Shell ◽  
Phenomenological Approach ◽  
Interionic Interaction ◽  
Transition Pressure ◽  
Phase Transition Pressure ◽  
Reported Data ◽  
Three Body ◽  
Vdw Interaction

We evolve an effective interionic interaction potential (EIoIP) to investigate the pressure induced phase transitions from Zinc blende (B3) to Rocksalt (B1) structure in ZnSe semiconductor. The developed potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range (SR) overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The three-body interactions arise from the electron-shell deformation when the nearest-neighbor ions overlap and has been employed for detailed studies of pressure-induced phase-transition behavior of ZnSe semiconductors. Our calculated value of the phase transition pressure (Pt) is higher and the magnitude of the discontinuity in volume at the transition pressure is consistent with reported data. The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. It is inferred that the vdW interaction is effective in obtaining the Debye temperature, Gruneisen parameter, thermal expansion coefficient and compressibility. It is argued that the model with TBI (model II) has yielded somewhat more realistic predictions of the phase-transition and high-pressure behavior as compared to usual two-body potentials (model I) based on phenomenological approach.

High Pressure Structural and Mechanical Properties of YBi and ScBi Compounds

2016 ◽  
Vol 1141 ◽  
pp. 39-43 ◽  
Author(s):  
Ashok K. Ahirwar ◽  
Mahendra Aynyas ◽  
Yeshvir Singh Panwar ◽  
Sankar P. Sanyal
Keyword(s):  
Phase Transition ◽  
Theoretical Study ◽  
Structural Phase ◽  
Theoretical Data ◽  
Second Order ◽  
Mechanical And Thermal Properties ◽  
First Order ◽  
Debye Temperatures ◽  
Phase Transition Pressure ◽  
Good Agreement

A theoretical study of first order pressure induced structural phase transition, mechanical and thermal properties of YBi and ScBi compounds have been investigated using the modified inter-ionic potential theory (MIPT), which parametrically includes the effect of coulomb screening. The calculated results of phase transition pressure of ScBi and YBi are agree well with the available theoretical data. We have also reported the second order elastic constants and Debye temperature of these compounds. Our calculated values of second order elastic constant C11, C12 and C44 are 128.4, 29.5, 30.2 GPa and 123.1, 29.7, 30.3 GPa for ScBi and YBi compounds respectively. These results are in good agreement with available theoretical data. We have also estimated Debye temperatures (θD) are 80K, 86K, for ScBi and YBi compounds respectively.

Theoretical Analysis of High Pressure Phase Transition of Samarium Bismuthide (SmBi) with a NaCl-Type Structure

2016 ◽  
Vol 28 ◽  
pp. 8-11
Author(s):  
Namrata Yaduvanshi ◽  
Sadhna Singh
Keyword(s):  
Phase Transition ◽  
Potential Model ◽  
Repulsive Interaction ◽  
Nearest Neighbour ◽  
High Pressure Phase Transition ◽  
Volume Collapse ◽  
Cscl Type ◽  
Range Overlap ◽  
Three Body ◽  
Pressure Phase

In the present paper we have calculated the phase transition and volume collapse of Samarium Bismuthide under pressure using a three body interaction potential model which includes long range columbic interaction, three body interactions and short range overlap repulsive interaction operative up to second nearest neighbour. This compound undergoes transition from NaCl structure to body-centred tetragonal (BCT) structure (distorted CsCl-type P4/mmm). Our calculated results of phase transitions and volume collapses of SmBi are found to be close to the experimental results.

High Pressure Structural Phase Transition and Elastic Properties of MgX (X = S, Se, Te) Semiconducting Compounds

2006 ◽  
Vol 987 ◽  
Author(s):  
Dinesh Varshney ◽  
Netram Kaurav ◽  
Kamal Kumar Choudhary ◽  
R. Kinge ◽  
R. K. Singh
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Structural Phase ◽  
Repulsive Interaction ◽  
Interionic Interaction ◽  
Phase Transition Pressure ◽  
Cscl Type ◽  
Semiconducting Compounds ◽  
Structural Aspects ◽  
Vdw Interaction

AbstractPressure-induced structural aspects of NaCl-type (B1) to CsCl-type (B2) structure in MgX [X = S, Se, Te] semiconductors are presented. An effective interionic interaction potential (EIOP) with long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach is developed. Particular attention is devoted to evaluate the vdW coefficients following the variational method, as both the cation and the anion are polarizable. Our result on vast volume discontinuity in pressure volume phase diagram identifies the structural phase transition from B1 to B2 structure. The estimated value of the phase transition pressure (Pt) is consistent with results previously published. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of NaCl type structure family.

Theoretical prediction of the structural, elastic, mechanical and phonon properties of bismuth telluride under pressure

2015 ◽  
Vol 29 (31) ◽  
pp. 1550222 ◽  
Author(s):  
E. Güler ◽  
M. Güler
Keyword(s):  
Phase Transition ◽  
Bismuth Telluride ◽  
Phonon Dispersion ◽  
Low Frequency ◽  
Theoretical Data ◽  
Interatomic Potentials ◽  
Transition Pressure ◽  
Theoretical Approaches ◽  
Phase Transition Pressure ◽  
Phonon Properties

Bismuth telluride (Bi2Te3) is one of the most intricate materials with its semiconducting, insulating and pressure-induced superconducting properties. Although different theoretical works have been carried out to understand the confusing properties of Bi2Te3, information about the high pressure structural, elastic, mechanical and phonon properties of this significant material is still rare. Unlike earlier theoretical approaches, two-body interatomic potentials in the Morse potential form have been employed for the first time to predict the density, phase transition pressure, elastic constants, bulk, shear and Young moduli and elastic wave velocities of Bi2Te3 under pressures up to 12 GPa. [Formula: see text] phase transition pressure of Bi2Te3 was found to be 10 GPa. The results of above elastic quantities agree well with experiments and are better than some of the published theoretical data. In addition, the effect of pressure on the phonon dispersion and density of states (DOS) were also evaluated with the same potential and their results are satisfactory, especially for the low-frequency acoustic portions of phonons.

STRUCTURAL PHASE TRANSITION IN BORON COMPOUNDS AT HIGH PRESSURE

2010 ◽  
Vol 24 (10) ◽  
pp. 1235-1244 ◽  
Author(s):  
MINA TALATI ◽  
PRAFULLA K. JHA
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Elastic Constants ◽  
Structural Phase ◽  
Boron Compounds ◽  
Potential Approach ◽  
Transition Pressure ◽  
Zinc Blende ◽  
Phase Transition Pressure ◽  
Good Agreement

The high-pressure induced structural phase transitions and pressure induced elastic and anharmonic behavior of boron compounds viz. BN, BP, and BAs have been investigated using an inter-ionic potential approach based on charge transfer effect. These compounds go to NaCl phase (B1) under pressure from zinc blende phase (B3). The variations of second-order elastic constants and their combinations follow a systematic trend with pressure, identical to that observed in other compounds of zinc blende structure family. Shear stiffness constants decrease with increasing pressure up to phase transition pressure. The bulk moduli of these compounds are in reasonably good agreement with other theoretical and experimental data. The values of phase transition pressure of these compounds obtained by using the present approach are also in good agreement with those predicted by using the pseudo potential approach. The present approach has also succeeded in predicting the Born and relative stability criterion for stable zinc blende phase of these compounds. We also present a set of third-order elastic constants and pressure derivatives of second-order elastic constants for boron compounds.

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