Pressure-induced phase transition and its atomistic mechanism in BeO: A theoretical calculation

Cai, Y.; Wu, Songtao; Xu, Rui; Yu, Jie

doi:10.1103/physrevb.73.184104

Cited by 49 publications

(41 citation statements)

References 21 publications

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“…1 we show the enthalpy versus pressure plots for B4 and B1 phases at absolute temperature. [13][14][15][16] Our result is close to the latest generalized gradient approximation result of Cai et al 16 ͑105 GPa͒. 11,24 The B4-B1 transition pressure comes out to be 112 GPa.…”

Section: A Phase Transition At 0 K: Phonon Softeningsupporting

confidence: 90%

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Dynamical stability and phase transition of BeO under pressure

Sahariah

Ghosh

2010

Journal of Applied Physics

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We study the pressure induced phase transitions in BeO at zero and finite temperatures using ab initio density functional perturbation theory. The aim is to primarily focus on the vibrational properties of this alkaline earth oxide under pressure to understand the mechanism of phase transitions. Static calculations predict the B4 to B1 transition to occur at 112 GPa at 0 K. Zero-point vibrations lower this pressure by 7 GPa. Dynamically, the B4 phase is found to be stable up to a pressure of about 820 GPa. On the other hand, the material in its B1 phase cannot be decompressed below 35 GPa. The possible transition path as well as the associated transition mechanism has been investigated from phonon excitations. The P-T stability field of wurtzite ͑B4͒ and rocksalt ͑B1͒ structure phases of BeO has been discussed using quasiharmonic approximation.

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Section: A Phase Transition At 0 K: Phonon Softeningsupporting

confidence: 90%

“…One is the tetragonal structure, and the other is a hexagonal structure, both having fivefold coordination. In order to estimate the enthalpy barrier of wurtzite to rocksalt phase transition, the enthalpy difference was mapped out by Cai et al 16 as a function of two strain parameters b / a and c / a. 5.…”

Section: B Mechanism Of Phase Transitionmentioning

confidence: 99%

Dynamical stability and phase transition of BeO under pressure

Sahariah

Ghosh

2010

Journal of Applied Physics

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“…This method has been applied successfully to determine accurately the index of refraction, real and imaginary parts of dielectric function and energy-loss spectra of wide-band-gap systems, such as Ga 2 O 3 [17], BN, GaN and MgO [18]. No attempt was made to calculate the equation of state for the ground and metastable phases of BeO since it was the focus of previous theoretical studies [3][4][5][6][7][8]. Instead we focus on calculation of the optical properties of the equilibrium configurations of the ground and metastable phases of BeO.…”

Section: Methodsmentioning

confidence: 99%

“…For example, theoretical studies have previously predicted the phase transition sequence to be wurtzite to zincblende to rocksalt [3][4][5]. Later, it was argued [6] that an enthalpy barrier prevents the phase transition to the zincblende structure, corroborating the experimental observation [7,8] of the phase transition directly from wurtzite to rocksalt.…”

Section: Introductionmentioning

confidence: 90%

First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Groh

Pandey

Sahariah

et al. 2009

Journal of Physics and Chemistry of Solids

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“…13 Although we use a simple ionic model (which favors a wurtzite bulk crystal structure) for the interactions we find the mechanisms of the transitions are the same as those found with more sophisticated potentials designed to model real materials such as CdSe and BeO. 9,14 In accordance with experiment, we find an increase in the transition pressure (by about 4 GPa) relative to the thermodynamically predicted bulk transition pressure (about 5 and 6 GPa for B3 T B1 and B4 T B1, respectively). Despite the very rapid rate at which pressure is applied in the simulations relative to real experiments, the increase in the nanoparticle transition pressure over the bulk is therefore not much greater than that observed in experiments.…”

Section: Introductionmentioning

confidence: 98%

Pressure-Driven Phase Transitions in Crystalline Nanoparticles: Surface Effects on Hysteresis

Morgan

Madden

2007

J. Phys. Chem. C

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Single domain nanocrystals in a dense rock salt-structured (B1) polymorph of a material that adopts the wurtzite (B4) structure under ambient conditions may be prepared by pressurizing a suspension of wurtzite nanoparticles. Here the way the particle surface affects the reVerse transition (B1 f B4) on depressurization is examined in molecular dynamics simulations: it is shown to affect the degree of hysteresis in the phase transition and the possibility of recovering metastable single domain nanocrystals of the dense polymorph at low pressures. B1-structured nanocrystals with a hexagonal prismatic shape, which have been formed by previous pressurization simulations of B4 f B1 transitions, show a single surface nucleation event and subsequent ripening to form single domain products with a retention of the crystallographic orientation. Cubic B1-nanocrystals with only {100} B1 surfaces exposed, which represent well-annealed particles of the highpressure phase, transform in a two-step process with multiple surface nucleation events and delayed growth into the particle interior to form complex multigrain products. The local atomic rearrangement mechanism and the domain growth process are described in detail, and how these interact with the morphology of the starting crystal to determine the internal geometry and morphology of the product low-pressure particles is examined.

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Pressure-induced phase transition and its atomistic mechanism in BeO: A theoretical calculation

Cited by 49 publications

References 21 publications

Dynamical stability and phase transition of BeO under pressure

Dynamical stability and phase transition of BeO under pressure

First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Pressure-Driven Phase Transitions in Crystalline Nanoparticles: Surface Effects on Hysteresis

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