Bilayer sliding mechanism for the zinc-blende to rocksalt transition in SiC

Hatch, Dorian M.; Stokes, Harold T.; Dong, Jianjun; Gunter, Jesse; Wang, Hao; Lewis, James P.

doi:10.1103/physrevb.71.184109

Cited by 32 publications

(31 citation statements)

References 35 publications

(24 reference statements)

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“…The orthorhombic transition pathway was seen to have the least enthalpy barrier by [52] along with seven other structures with low enthalpy barriers that could represent the transition state. Their computations were performed with density functional theory (DFT) using both the local density and generalized gradient approximations (LDA, GGA) in addition to spin polarization [53].…”

Section: Intermediate Structuresmentioning

confidence: 94%

High-Pressure, High-Temperature Behavior of Silicon Carbide: A Review

Daviau

Lee

2018

Crystals

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Abstract:The high-pressure behavior of silicon carbide (SiC), a hard, semi-conducting material commonly known for its many polytypic structures and refractory nature, has increasingly become the subject of current research. Through work done both experimentally and computationally, many interesting aspects of high-pressure SiC have been measured and explored. Considerable work has been done to measure the effect of pressure on the vibrational and material properties of SiC. Additionally, the transition from the low-pressure zinc-blende B3 structure to the high-pressure rocksalt B1 structure has been measured by several groups in both the diamond-anvil cell and shock communities and predicted in numerous computational studies. Finally, high-temperature studies have explored the thermal equation of state and thermal expansion of SiC, as well as the high-pressure and high-temperature melting behavior. From high-pressure phase transitions, phonon behavior, and melting characteristics, our increased knowledge of SiC is improving our understanding of its industrial uses, as well as opening up its application to other fields such as the Earth sciences.

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Section: Intermediate Structuresmentioning

confidence: 94%

High-Pressure, High-Temperature Behavior of Silicon Carbide: A Review

Daviau

Lee

2018

Crystals

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“…A large anisotropic strain can hinder a phase transition since different domains will try to strain the crystal in different directions. 32 So the relatively small anisotropic strain for the B3-B8 transition compared to the B3-B1 transition will be helpful for AlAs transforming into the B8 phase.…”

Section: Strain Analysis Of the Phase Transitionsmentioning

confidence: 98%

“…The mechanism of a structural phase transition mainly deals with two questions 32 : ͑i͒ what is the atom mapping relation between the initial and final phases, and ͑ii͒ what path do the atoms take to accomplish the transition between these two end phases?…”

Section: Transition Mechanismmentioning

confidence: 99%

Theoretical study of pressure-induced phase transition inAlAs: From zinc-blende toNiAsstructure

Cai

Chen

2007

Phys. Rev. B

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Under high pressure, zinc-blende ͑B3͒ compounds commonly go through a phase transition to the rocksalt ͑B1͒ structure and some of them go to the NiAs ͑B8͒ structure. The mechanism of the B3-B1 transition is well established, but little is known about the B3-B8 transition so far. A possible mechanism for the B3-B8 transition, characterized by the space group of C222 1 , is reported in this work. Taking AlAs as a model system, the B3-B8 transition is investigated in detail along the C222 1 path. The calculated results show that there are relatively small values of activation enthalpy and strain anisotropy for the B3-B8 transition of AlAs in comparison with the B3-B1 case. This provides a reasonable description of the high-pressure transition behavior of AlAs from the kinetic viewpoint.

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“…Some details of the algorithm are described by Stokes and Hatch 16,17 and has been used in our studies of the B1-to-B2 transition in sodium chloride and lead sulfide [16][17][18] as well as the zinc-blende-to-rocksalt transition in silicon carbide. 19 The procedure lets the user control the search by restricting allowed strain, nearest-neighbor distances along the TP, unit-cell size along the TP, atomic shuffle, and number of broken bonds and has been implemented in the computer program COMSUBS. 17 In our procedure, we assume that periodicity is retained along the TP, that the atoms throughout the crystal are displaced coherently ͑defects are neglected͒, and that the crystal, as it moves from the initial to the final structure, is well defined by a space-group symmetry which is a common subgroup of both the WZ and RS structures.…”

mentioning

confidence: 99%