Thermodynamics and mechanism of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi><mml:mn>1</mml:mn><mml:mn /></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi><mml:mn>2</mml:mn><mml:mn /></mml:math>phase transition in group-I halides and group-II oxides

Sims, CE; Barrera, Gustavo D.; Allan, Neil L.; Mackrodt, W. C.

doi:10.1103/physrevb.57.11164

Cited by 98 publications

(67 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The first term in the Eqns. (6) and (7) are the lattice energies for B 1 and B 2 structures and they are expressed as:…”

Section: Tbp Model and Methods Of Computationsmentioning

confidence: 99%

“…As TMC's have interesting properties, and the fact that no study has been conducted using the three body interactions, we thought it pertinent to apply a three body interaction potential approach [5] which has a realistic potential. The importance of inclusion of three body interactions in a potential model to improve results has also been emphasized by Sims et al [6] and W. Cochran [7]. In view of earlier studies [8][9][10][11], we decided to employ our three body interaction potential (TBIP) approach [10,11] to study the high pressure behavior of TiO and TiN.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structural stability of TiO and TiN under high pressure

Chauhan¹,

Singh

2008

Open Physics

View full text Add to dashboard Cite

Abstract:The high pressure phase transition and elastic behavior of Transition Metal Compounds (TiO and TiN) which crystallize in NaCl-structure have been investigated using the three body potential model (TBPM) approach. These interactions arise due to the electron-shell 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 pressures, associated volume collapses, and elastic constants, all of which were found to be closer to available experimental data than other calculations. Thus, the TBPM approach promises to predict the phase transition pressure and pressure variations of elastic constants of Transition Metal compounds.

show abstract

“…The first term in the Eqns. (6) and (7) are the lattice energies for B 1 and B 2 structures and they are expressed as:…”

Section: Tbp Model and Methods Of Computationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Structural stability of TiO and TiN under high pressure

Chauhan¹,

Singh

2008

Open Physics

View full text Add to dashboard Cite

show abstract

“…The new phase often shows different physical and chemical properties. At elevated pressure these compounds undergo pressure-induced, structural phase transition from six-fold coordinated NaCl to a more closed eight-fold coordinated CsCl structure [4][5][6]. Recently, many efforts were made to interpret the experimental results by using a variety of theoretical models [7,8].…”

Section: Introductionmentioning

confidence: 99%

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

Bhardwaj

Singh

2008

Open Physics

View full text Add to dashboard Cite

Abstract:In 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.

show abstract

“…The need of inclusion of three-body interaction forces was emphasized by many workers for the betterment of results [12,13]. The model and calculation is given in Section 2 and the result and discussion is given in Section 3.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Structural Phase Transition of PbS

Bhardwaj

2012

ISRN Condensed Matter Physics

View full text Add to dashboard Cite

The high-pressure structural phase transition of semiconductor PbS has been investigated, using the three body potential (TBP) model. Phase transition pressures are associated with a sudden collapse in volume. The phase transition pressures and related volume collapses obtained from this model show a generally good agreement with available results. Moreover, the elastic properties of PbS are also investigated.

show abstract

Thermodynamics and mechanism of theB1-B2phase transition in group-I halides and group-II oxides

Cited by 98 publications

References 42 publications

Structural stability of TiO and TiN under high pressure

Structural stability of TiO and TiN under high pressure

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

Investigation of Structural Phase Transition of PbS

Contact Info

Product

Resources

About