Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 7 of 7 for “"phonon calculations"”.
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First-principles Studies of Lattice Vibration and Electron Topology
… fundamental particles that compose matter, and phonons, the elementary energy that constitutes vibration. More importantly, the integration of quantum theory into high-performance computing technology has given rise to the first-principles study, i.e. harnessing numerical algorithms and …
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Stability and superconductivity of light-atom systems under extreme pressure
… of metal hydrides, largely because the electron-phonon calculations involved are computationally expensive and because it is not clear which hydrides are potential high-Tc candidates before performing these calculations. This drastically slows down the rate of discovery. The work presented in …
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Multi-scale mechanics of monolayer graphene membranes : elasticity, fracture, and mechanochemistry
… tensor analysis compare well with results from phonon calculations carried out independently using linear response density functional perturbation theory. Particularly, we show that the limit of elastic stability in equi-biaxial deformation of graphene has been widely misinterpreted as …
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Multiscale Modeling Of The Hierarchical Structure Of Cellulose Nanocrystals
… tensor components.</p> <p>First-principles phonon calculations via van der Waals density functionals as well as reverse non-equilibrium molecular dynamics simulations were used to gain a fundamental understanding of defect-free, crystalline cellulose thermo-mechanical properties. Entropy, …
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Crystal structure prediction at high pressures: stability, superconductivity and superionicity
… technique and density functional theory (DFT) calculations to investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides. We find that beryllium fluoride is extensively polymorphic at low pressures, and predict two new phases for this compound - the silica moganite …
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Ab initio výpočty křivek rozpustnosti tuhých roztoků
Tato diplomová práce se zabývá teoretickým studiem fázové stability tuhých roztoků ve vybraných slitinách hliníku a stříbra. Ab initio výpočty byly provedeny s využitím projektovaných přidružených vln a teplotní závislosti termodynamických veličin byly získány pomocí fononových výpočtů. Pozornost …
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Computational Study of Two-Dimensional Materials for Energy Applications
… at several institutions with theoretical calculations confirming experimental measurements and improving the understanding of the observed results. <br/><br/>First, Professor Luhua Li’s group of Deakin University carried out Raman measurements on multilayer hBN and found that the Raman …