Die Phase Ti2O

Nowotny, H.; Dimakopoulou, Elisabeth

doi:10.1007/bf00902386

Cited by 10 publications

(6 citation statements)

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“…MAB phases are boron-based nanolaminated materials that were discovered in the 1950s with the synthesis of Mo 5 SiB 2 by Nowotny et al [40] , followed by Fe 5 SiB 2 [41] a few years later. Additional MAB compounds were discovered during the 1960s, such as Mn 2 AlB 2 , MoAlB, and Fe 2 AlB 2 [42][43][44] .…”

Section: Mab Phasesmentioning

confidence: 99%

Explorations of boron-based materials through theoretical simulations

Carlsson

2024

Linköping Studies in Science and Technology. Dissertations

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This thesis is the concluding result of my doctoral studies, initiated on the 13 th of Jan 2020 in the Thinfilm division and ended in the Materials Design division, at Linköpings University, at the Department of Physics, Chemistry and Biology (IFM). The work presented herein is a continuation of the Licentiate thesis titled "Computational prediction of novel MAB phases" defended on the 17 th of June 2022 and further develops the ideas and context discussed therein.

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Section: Mab Phasesmentioning

confidence: 99%

Explorations of boron-based materials through theoretical simulations

Carlsson

2024

Linköping Studies in Science and Technology. Dissertations

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“…Boron has five different pure elemental phases, and binary transition metal borides are known to exhibit high hardness, having applications as hard coatings within tool manufacturing. The specific structure in Figure 1.1.2b) is a so called T2 phase 16,17 , which are studied in paper I. The last structure in Figure 1.1.2c) is of the ThCr 2 Si 2 prototype 18 , which is considered in Paper V for 300 different hypothetical and reported chemical compositions.…”

Section: Nanolaminated Materialsmentioning

confidence: 99%

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Helmer

2024

Linköping Studies in Science and Technology. Dissertations

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The field of 2D materials is a relatively young and rapidly growing area within materials science, which is concerned with atomically thin states of matter. Because of their intrinsic 2D morphology, 2D materials have exceptionally high surface to weight or surface to volume ratio. This renders them excellent candidates for surface-sensitive applications such as catalysis and energy storage, which can aid us in the transition to a more sustainable society. 2D materials are also interesting because they show properties intrinsically different from those of their 3D counterparts, expanding the attainable property space within materials science. A 2D material can be synthesised by either a bottom-up or top-down approach. The focus here is on the latter, where the 2D material is derived by either mechanical exfoliation or selective etching of a 3D nanolaminated parent phase.A 3D laminate can typically be assigned to one of two types, depending on the type of interlayer bonding: van der Waals (vdW) or chemical bonding. In a vdW bonded phase, the constituent layers are kept together into their 3D form by rather weak vdW forces, while in the latter type, the layers are bound more strongly by chemical interactions (i.e., covalent, ionic and metallic bonds). The first 2D materials were derived from vdW-phases, which can be exfoliated by mechanical methods. In a chemically bound laminated phase, the inter layer bonding is stronger, and more complex methods are required for exfoliation of these phases into 2D. This thesis concerns the computational study and development of novel 2D materials through exploration of 3D nanolaminated structures, assessment of their phase stability, and potential for conversion into 2D. The 2D derivatives are in turn studied through prediction of dynamical stability, termination configuration, and evaluation of electronic properties.Paper III and IV each addresses a family of van der Waals structures. The family of 3D materials studied in Paper III was chosen because it was recently demonstrated as possible to use for derivation of so called 2D MXenes, while the 2D form of NbOCl 2 , from the family studied in Paper IV, has been shown to exhibit exciting optical properties. Both projects focus on identification of parent 3D materials, their exfoliation from 3D to i

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“…The computed values of the volume of one atom δ 3 , average atomic mass M av , and Grüneisen parameter of LiCuM are summarized in table 6. The electronic thermal conductivity of LiCuM half-Heuslers is computed using the relaxation time calculated by equation (12) and the obtained results in GGA and GGA+U approaches are plotted in figures 14 and 15. The thermal lattice conductivity (κ l ) decreases with temperature increases may be due to the increase in phonon scattering and decreases when replacing S with Se and Te atoms due to a decrease in the phonon frequencies as shown in figure 3.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

“…They are non magnetic materials and present a gap variation in the range of 0 eV to 4 eV [7][8][9][10][11]. These HH semiconductors were first synthesized and characterized by Nowotny-Jusa [12,13] They are widely investigated due to their application in optoelectronic materials and offer the possibility of alloying which can reduce thermal conductivity [14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

Azouaoui¹,

Harbi²,

Toual³

et al. 2023

Phys. Scr.

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The work is performed to study the structural stability and optoelectronic prop-erties as well as thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslersemiconductors using density functional theory (DFT) and semi-classical Boltzmanntransport. The ground state results show that the compounds exhibit semiconductingbehavior with a direct band-gap. The elastic parameters indicated that the presentcompounds were mechanically, dynamically stable and brittle. The calculated opticalproperties in GGA and GGA+U approaches show that the dominant response in thelow ultraviolet and visible energy regions. The thermoelectric properties are evaluatedusing the Slack model and temperature dependent relaxation time in the temperaturerange of 100K to 1000K. The response of thermoelectric properties with temperatureis evaluated and discussed in detail. The figure of merit with relaxation time is foundto increase with temperature and reaches the optimal values in GGA and GGA+Uat 1000K are 0.69(0.01), 0.66(0.665) and 0.67(0.778) for LiCuS, LiCuSe and LiCuTe,respectively. The lattice thermal conductiv-ity decreases with increasing temperature. These properties make these compoundspromising candidates for optoelectronic and thermoelectric devices.

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Die Phase Ti2O

Cited by 10 publications

References 0 publications

Explorations of boron-based materials through theoretical simulations

Explorations of boron-based materials through theoretical simulations

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Optoelectronic and thermoelectric properties of LiCuM (M=S, Se and Te) half-Heuslers: insights first principle calculations

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