In search of new reconstructions of (001) α-quartz surface: a first principles study

Malyi, Oleksandr I.; Kulish, Vladimir; Persson, Clas

doi:10.1039/c4ra10726h

Cited by 38 publications

(53 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…2NNMEAM + Qeq DFT [130] Si The volumetric thermal expansion coefficient is calculated to be 2.0 × 10 −5 , 2.7 × 10 −5 , and 2.3 × 10 −5 K −1 for rutile, anatase, and brookite, respectively, which is comparable with experimental values, 2.46 × 10 −5 and 1.45 × 10 −5 K −1 for rutile [132] and anatase [87], respectively. In a way similar to the TiO 2 polymorphs, we examine the change in internal energy of other Ti x O y compound phases as shown in Figs.…”

Section: Surfacesupporting

confidence: 77%

“…According to the present potential, the cotunnite transforms to another TABLE XIV. Calculated (0001) surface energy (J/m 2 ) of αquartz in comparison with first-principles data [130]. The Siterminated surface is unstable.…”

Section: Thermal Stability and Thermal Propertiesmentioning

confidence: 98%

“…The (0001) surface energy values are available [130] for αquartz from first principles, and a comparison is made with the present calculation (Table XIV) to examine the transferability of the potential. It should be mentioned here that the simulation sample for the (0001) surface has two surfaces, one at the top and the other at the bottom of the sample.…”

Section: Properties Of Silicon Dioxides By the 2nnmeam + Qeq Potenmentioning

confidence: 99%

See 2 more Smart Citations

A modified embedded-atom method interatomic potential for ionic systems:2NNMEAM+Qeq

Lee

Baskes

et al. 2016

Phys. Rev. B

View full text Add to dashboard Cite

An interatomic potential model that can simultaneously describe metallic, covalent, and ionic bonding is suggested by combining the second nearest-neighbor modified embedded-atom method (2NNMEAM) and the charge equilibration (Qeq) method, as a further improvement of a series of existing models. Paying special attention to the removal of known problems found in the original Qeq model, a mathematical form for the atomic energy is newly developed, and carefully selected computational techniques are adapted for energy minimization, summation of Coulomb interaction, and charge representation. The model is applied to the Ti-O and Si-O binary systems selected as representative oxide systems for a metallic element and a covalent element. The reliability of the present 2NNMEAM + Qeq potential is evaluated by calculating the fundamental physical properties of a wide range of titanium and silicon oxides and comparing them with experimental data, density functional theory calculations, and other calculations based on (semi-)empirical potential models.

show abstract

Section: Surfacesupporting

confidence: 77%

Section: Thermal Stability and Thermal Propertiesmentioning

confidence: 98%

Section: Properties Of Silicon Dioxides By the 2nnmeam + Qeq Potenmentioning

confidence: 99%

See 1 more Smart Citation

A modified embedded-atom method interatomic potential for ionic systems:2NNMEAM+Qeq

Lee

Baskes

et al. 2016

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…2. Further structural optimization has recently been reported that used Born-Oppenheimer molecular dynamics simulations and DFT [19].…”

Section: Silica and Silicatesmentioning

confidence: 99%

Ultra-thin silicate films on metals

Shaikhutdinov

Freund

2015

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Silica is one of the key materials in many modern technological applications. 'Surface science' approach for understanding surface chemistry on silica-based materials, on the one hand, and further miniaturization of new generation electronic devices, on the other, all these face the necessity of rational design of the ultrathin silica films on electrically conductive substrates. The review updates recent studies in this field. Despite the structural complexity and diversity of silica, substantial progress has recently been achieved in understanding of the atomic structure of truly 2D silicates.

show abstract

“…In theoretical works “dense surface” with cell (1 × 1) was considered to be the stable reconstruction of α-quartz (001) 8 . Some studies show two reconstructions, (2 × 1) and (2 × 2), comparable in energy 17 , 18 .…”

Section: Introductionmentioning

confidence: 99%

Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite

Feya

Wang

Lepeshkin

et al. 2018

Sci Rep

View full text Add to dashboard Cite

Crystalline silica (SiO2) is a major material used in many technologies, yet the exact surface structures of silica polymorphs are still mostly unknown. Here we perform a comprehensive study of surface reconstructions of α-cristobalite (001), α-quartz (001) and stishovite (110) and (100) using evolutionary algorithm USPEX in conjunction with ab initio calculations. We found the well-known “dense surface” to be among low-energy reconstructions of α-quartz (001), as well as its previously proposed distorted version, which we call “shifted surface”. For cristobalite and stishovite we show the formation of reconstructions without dangling bonds which share common features with well-known “dense surface” of α-quartz (001). We call them “dense cristobalite” and “dense stishovite” – all of these have honeycomb arrangements of corner-sharing SiO4-tetrahedra in the surface layers. These tetrahedral honeycombs have very low surface energies, and such tetrahedral surface pattern is observed even in stishovite (the bulk structure of which has SiO6-octahedra, rather than SiO4-tetrahedra).

show abstract

In search of new reconstructions of (001) α-quartz surface: a first principles study

Abstract: Using Born–Oppenheimer molecular dynamics simulations and “static” density functional theory calculations, reconstructions of the (001) α-quartz surface are studied in detail.

Cited by 38 publications

References 37 publications

A modified embedded-atom method interatomic potential for ionic systems:2NNMEAM+Qeq

A modified embedded-atom method interatomic potential for ionic systems:2NNMEAM+Qeq

Ultra-thin silicate films on metals

Tetrahedral honeycomb surface reconstructions of quartz, cristobalite and stishovite

Contact Info

Product

Resources

About