Phase transitions and mechanical stability of TiO2 polymorphs under high pressure

Liu, Qi‐Jun; Ran, Zhi Hua; Liu, Fusheng; Liu, Zheng‐Tang

doi:10.1016/j.jallcom.2015.01.085

Cited by 84 publications

(38 citation statements)

References 77 publications

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“…For these different structures, the criteria to evaluate the mechanical stability are discrepant . There are three independent elastic constants for cubic structure C 11 , C 12 , and C 44 , which satisfy the following conditions.

{italicC}_{11} > | {italicC}_{12} |, C_{11} + 2 {italicC}_{12} > 0, C_{11} > 0, C_{44} > 0

…”

Section: Resultssupporting

confidence: 87%

“…To further investigate the Fe–Si–Ti alloys, we focus on the elastic properties and elastic anisotropy. According to the Voigt–Reuss–Hill (VRH) approximation method, the related arguments such as the Ruess shear modulus G R , Voigt shear modulus G V , Ruess bulk B R , and Voigt bulk modulus B V of different crystal structures can be calculated using the following equations …”

Section: Resultsmentioning

confidence: 99%

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The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

Hong

Zeng

et al. 2019

Physica Status Solidi (b)

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Herein, first‐principles calculations with density functional theory are used to investigate the structural, mechanical, and electronic properties of Fe–Si–Ti alloys, aiming to study the effects of Si and Fe in titanium alloys. The calculated lattice parameters are in good agreement with previous data. Alloying with Si/Fe can produce more brittle/ductile materials, due to the weaker/stronger metallic bonds. Furthermore, the effect of alloying with Si and Fe on the anisotropic properties is negligible. The increasing range of Debye temperatures by alloying with Si is greater than that by alloying with Fe. The capacity of Si to enhance the interatomic bonding force is greater than that of Fe due to the stronger covalent bonds. Similarly, the charge density reflects that the capacity of Si to enhance the interatomic bonding force is better than that of Fe for titanium alloys. In addition, the metallic conductivity of these alloys is verified, with there being no gaps at the Fermi level. The localization of electrons in the SiTi alloy is observed to be relatively strong around the Fermi level. In addition, the amplitude of the top of the valence band and the bottom of the conduction band is smooth, showing great effective mass.

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{italicC}_{11} > | {italicC}_{12} |, C_{11} + 2 {italicC}_{12} > 0, C_{11} > 0, C_{44} > 0

…”

Section: Resultssupporting

confidence: 87%

Section: Resultsmentioning

confidence: 99%

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

Hong

Zeng

et al. 2019

Physica Status Solidi (b)

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“…Besides, the author believed that the observed changes in membrane morphology from spherulitic to fibrous structure might be due to the structural changes from α to β which happened after loading of TiO 2 (Fig.9). Furthermore, structural phase transition of TiO 2 nanoparticles has been studied using energy-dispersive X-ray diffraction and measuring the change of enthalpy by other researchers [158,159].…”

Section: Tio 2 Photocatalysis In Waste Water Treatmentmentioning

confidence: 99%

TiO2 nanocomposite based polymeric membranes: A review on performance improvement for various applications in chemical engineering processes

Bet-Moushoul

Mansourpanah

Farhadi

et al. 2016

Chemical Engineering Journal

338

130

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“…Rutile is the most abundant and is widely used as a white pigment, opacifier and ultraviolet radiation absorber, while anatase is the most photocatalytically active polymorph [2,3]. Numerous other phases have been identified or predicted, particularly at high pressure [4,5].…”

Section: Introductionmentioning

confidence: 99%

Phase stability of TiO₂polymorphs from diffusion Quantum Monte Carlo

et al. 2016

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Titanium dioxide, TiO 2 , has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO 2 and its wide uses, there is longstanding disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.

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Phase transitions and mechanical stability of TiO2 polymorphs under high pressure

Cited by 84 publications

References 77 publications

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

TiO2 nanocomposite based polymeric membranes: A review on performance improvement for various applications in chemical engineering processes

Phase stability of TiO₂polymorphs from diffusion Quantum Monte Carlo

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Phase transitions and mechanical stability of TiO2 polymorphs under high pressure

Cited by 84 publications

References 77 publications

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

TiO2 nanocomposite based polymeric membranes: A review on performance improvement for various applications in chemical engineering processes

Phase stability of TiO2polymorphs from diffusion Quantum Monte Carlo

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Phase stability of TiO₂polymorphs from diffusion Quantum Monte Carlo