1056 research outputs found
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X-ray data for coupons: AM1_Lam16_002, AM1_Lam16_003, AM1_Lam16_004, AM1_Lam16_0011 and AM1_Lam16_0021 (IMPACT)
No full textDetails about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
X-ray data for coupons: BM1_OI16_051, BM1_OI16_052, BM1_OI16_053 and BM1_OI16_056 (IMPACT)
No full textDetails about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
Supporting data for article "Strain-induced phonon shifts in tungsten disulfide nanoplatelets and nanotubes"
No full textThe relationship between structure and properties has been followed for different nanoscale forms of tungsten disulfide (2H-WS2) namely exfoliated monolayer and few-layer nanoplatelets, and nanotubes. The similarities and differences between these nanostructured materials have been examined using a combination of optical microscopy, scanning and high-resolution transmission electron microscopy (SEM and HRTEM) and atomic force microscopy (AFM). Photoluminescence (PL) and Raman spectroscopy have also been used to distinguish between monolayer and few-layer material. Strain induced phonon shifts have been followed from the changes in the positions of the A1g and E2g1 Raman bands during uniaxial deformation. This has been modelled for monolayer using density functional theory (DFT) with excellent agreement between the measured and predicted behaviour. It has been found that as the number of WS2 layers increases for few-layer crystals or nanotubes, the A1g mode hardens whereas the E2g1 mode softens. This is believed to be due to the A1g mode, which involves out of plane atomic movements, being constrained by the increasing number of WS2 layers whereas easy sliding reduces stress transfer to the individual layers for the E2g1 mode, involving only in-plane vibrations. This finding has enabled the anomalous phonon shift behaviour in earlier pressure measurements on WS2 to be resolved, as well as similar effects in other transition metal dichalcogenides, such as molybdenum disulfide (MoS2), to be explained.
This dataset contains supporting data for the density functional theory calculations which were the part of this work carried out at the University of Bath.The two zipped files contain all the input files supplied to the Quantum Espresso package for the two cases of pure hydrostatic strain and pure shear strain.See R. M. Martin, "Electronic Structure: Basic Theory and Practical Methods", Cambridge UP, for a tutorial introduction to the computational methodology, plus citations in the associated article to the publications of the authors of the Quantum Espresso code.The two zipped files contain all the input files supplied to the Quantum Espresso package for the two cases of pure hydrostatic strain and pure shear strain applied to a WS2 monolayer.
Use is as follows:
For each strain, the WS2 monolayer structure is relaxed so that atomic positions (specifically the sulphur atom heights) can respond. A final self-consistent calculation is then carried out for the relaxed structure. The phonon modes are then calculated at the Gamma and M points. After each phonon calculation, the acoustic sum rule is imposed as described in the Quantum Espresso documentation. From the phonon values obtained at each strain, the rates of shift of phonon frequency with hydrostatic and shear strains can be calculated and these can be combined with the experimentally deduced amounts of shear and hydrostatic deformation (taking into account the Poisson's ratio of the matrix applying the distortion, which causes the experimental strain state not to be a pure one) as detailed in the associated publication and the related earlier paper PHYSICAL REVIEW B 87, 081307(R) (2013).
The input files are representative ones: a large number of calculations were carried out exploring different choices of pseudopotential and convergence criteria and not all results were presented in the paper. The input files given produced well-converged results and a good match to the zero-strain experimental phonon frequencies
Nanostructuring perovskite oxides: The impact of SrTiO3 nanocubes 3D self-assembly on thermal conductivity
No full textThe research demonstrates that nanostructuring the perovskite oxide SrTiO3 via 3D assemblage of nanocubes leads to a lower the thermal conductivity over a broad range of temperatures. This is particularly valuable in thermoelectric materials applications. The assemblages are comprised of pristine perovskite grain interiors confined by SrO or TiO2-rich interfaces resembling Ruddlesden Popper and Magneli phases. The research also demonstrates that it is possible to generate vibrational fingerprints of the by a combination of lattice and molecular dynamics. TiO2-rich assemblages display splitting of the active modes similar to anatase providing a way to distinguish them from SrO-rich assemblages. Finally, we show that the IR active low vibrational frequencies are sensitive to the structure and could provide an efficient experimental route for identifying and characterizing materials with very low thermal conductivity. The results are in the paper, while the repository contains the structures of all of the related structures used in the lattice and molecular dynamics calculations.Lattice Dynamics folder contains the Input files to calculate the PDOS using Phonopy.
Molecular Dynamics folder contains the structures minimized at 500K using the LAMMPS code
Dataset for "Regular waves onto a truncated circular column: A comparison of experiments and simulations"
No full textDataset includes the numerical results in the following figures of paper "Regular waves onto a truncated circular column: A comparison of experiments and simulations" which has been published on Applied Ocean Research (doi:10.1016/j.apor.2016.03.011). This paper can be accessed via Elsevier green open access.
1. Fig.4 Numerical results based on different meshes (a) elevation at WPB1 (b) horizontal forces on column
2. Fig.5 Numerical results based on different widths of NWT (a) elevation at WPB1 (b) horizontal forces on column
3. Fig.6 RAOs (1st harmonics) of surface elevations at the inner circle of wave probes (see Table 1)
4. Fig.7 RAOs (1st harmonics) of surface elevations at the outer circle of wave probes (see Table 1)
5. Fig.8 QTFs (2nd harmonics) of surface elevations at the inner circle of wave probes (see Table 1)
6. Fig.9 QTFs (2nd harmonics) of surface elevations at the outer circle of wave probes (see Table 1)
7. Fig.10 RAOs (1st harmonics) and QTFs (2nd harmonics) of wave forces
8. Fig.11 Time histories and amplitude spectra of surface elevations at the inner circle of wave probes (see Table 1)
9. Fig.12 Time histories and amplitude spectra of surface elevations at the outer circle of wave probes (see Table 1)
10. Fig.14 Time histories and amplitude spectra of forcesNumerical simulations using potential flow solver DIFFRACT and viscous flow solver in OpenFOAM.
DIFFRACT is a FORTRAN program based on higher-order Boundary Element Method, which can analyze interactions between waves and complex structures in frequency domain. The list of publications for DIFFRACT can be found at https://scholar.google.co.uk/citations?hl=en&user=_Ec8JVUAAAAJ&view_op=list_works&pagesize=100.
The OpenFOAM® toolbox is a free, open-source CFD software package written in C++, which can solve compressible and incompressible Navier-Stokes equations on finite volume meshes. By being open source, OpenFOAM offers researchers complete freedom to customize and extend its existing functionality.DIFFRACT Software: https://sites.google.com/site/liangsundut/diffract-plus
OpenFOAM Software: http://www.openfoam.com/Further details of the methodology are available in the associated paper: http://opus.bath.ac.uk/49704
Data set for a validated open-source multi-solver fourth generation composite femur model
No full textContains Abaqus, Ansys and FEBio validated models of fourth generation composite femurs and the output results as well as the experimental data for validation
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The condition for use of these models is that the following publication is cited:
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A.R.MacLeod, H.Rose, H.S.Gill, A Validated Open-Source Multi-Solver Fourth Generation Composite Femur Model, Journal of Biomechanical Engineering, 2016
The files contained in this directory are for the composite femur model F10 discussed in the publication.
All models are for the converged 0.75 mm mesh size detailed in the publication.
The ABAQUS input file:
F10_ABAQUS.inp
The ANSYS input file:
F10_ANSYS.ans
The FEBIO geometry and main input files:
F10_FEBIO_GEOM.feb
F10_FEBIO_MAIN.feb
The predicted equivalent strains for each of the models is given is the 'Results' files:
Results_F10_Abaqus.txt
Results_F10_Ansys.txt
Results_F10_FEBio.txt
In these files, rows 1-4 represent strain gauge locations 1-4. There are 11 load increments for each location: 0 to 500 N in 50 N increments.
The experimental results are also provided in an identical format:
Results_F10_EXPERIMENTAL_STRAINS.txtStrain gauges attached to specimens, specimens loaded in materials test machine, data logged.
Fully described in associated publication.
Finite element models post-processed to generate comparable strain values.Fully described in associated publication.Fully described in associated publication.N/
Coupon AM1_Lam16_0020 (IMPACT)
No full textStacking sequence: [(+45/0/-45/90)_2]_s
Material: T800/M21
Ply-thickness: 0.2556
Number of plies: 16
Impact energy (J): 40Details about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
Coupon BM1_Ply16_0410 (IMPACT)
No full textStacking sequence: [45_2/-45_2/0_2/90_2]_s
Material: T800/M21
Ply-thickness: 0.2553
Number of plies: 16
Impact energy (J): 18Details about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
X-ray data for coupons: BM1_Ply16_041, BM1_Ply16_044, BM1_Ply16_045, BM1_Ply16_0410 and BM1_Ply16_0412 (IMPACT)
No full textDetails about this dataset are available from the main record: https://doi.org/10.15125/BATH-0019
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