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30 results for “Phase diagrams”
Impact of defects on the phase diagram and field response of ferroelectric (Ba,Sr)TiO3
<p>This repository contains the simulation results for (Ba,Sr)TiO3 using coarse-grained molecular dynamics package <a title="Feram" href="https://loto.sourceforge.net/feram/" target="_blank" rel="noopener">Feram</a>.</p> <p>These data can be visualized with scripts in the <a href="https://gitlab.ruhr-uni-bochum.de/tengssh/p1-defect_study/" target="_blank" rel="noopener">RUB gitlab</a> repository and are supplementary for an associated publication.<br>The publication link will be provided after publishing.</p> <p>All files (1: data.avg, 2: *.dipoRavg, 3: *.coord, 4: *.hl, 5: *.defects) use the space-separated format.</p> <p>(1) data.avg columns:<br>T: temperature in Kelvin<br>Ex Ey Ez: external_E_field along x,y,z in V/Angstrom.<br>exx eyy ezz eyz ezx exy: strain tensor<br>ux uy uz: dipole displacements in Angstrom<br>uxux uyuy uzuz uyuz uzux uxuy: cross-terms of dipole displacements in Angstrom^2<br>dk: dipo_kinetic in eV/u.c.<br>lr: long_range in eV/u.c.<br>dEf: dipole_E_field in V/Angstrom<br>unhar: unharmonic in eV/u.c.<br>s_ho: homo_strain in eV/u.c.<br>c_ho: homo_coupling in eV/u.c.<br>s_inho: inho_strain in eV/u.c.<br>c_inho: inho_coupling in eV/u.c.<br>etot: total energy in eV/u.c.<br>HNP: H_Nose_Poincare in eV/u.c.<br>e2: e2<br>dkt: dipo_kinetic_true in eV/u.c.<br>ak: acuou_kinetic in eV/u.c.<br>sr: short_range in eV/u.c.<br>mod: inho_modulation in eV/u.c.<br>px py pz: px py pz<br>ppx ppy ppz ppyz ppzx ppxy: ppx ppy ppz ppyz ppzx ppxy<br>mx my mz: <ux>, <uy>, <uz> in Angstrom<br>amx amy amz: <|ux|>, <|uy|>, <|uz|> in Angstrom</p> <p>(2) *.dipoRavg columns:<br>x y z: coordinates<br>ux uy uz: dipole displacements in Angstrom</p> <p>(3) *.coord columns:<br>x y z: coordinates<br>ux uy uz: dipole displacements in Angstrom<br>ppx ppy ppz: dipoP<br>ddx ddy ddz: dVddi<br>arx ary arz: acouR<br>apx apy apz: acouP</p> <p>(4) *.hl columns:<br>step: timestep<br>T: temperature in Kelvin<br>Ex Ey Ez: external_E_field in V/Angstrom <br>exx eyy ezz eyz ezx exy: strain tensor<br>ux uy uz: dipole displacements in Angstrom</p> <p>(5) *.defects columns:<br>x y z: coordinates<br>ux uy uz: dipole displacements in Angstrom</p> <p><br><br></p>
Full data for 'Experimental phase diagram of zero-bias conductance peaks in superconductor/semiconductor nanowire devices'
<p>This repository contains experimental data for the following paper:<br> Experimental phase diagram of zero-bias conductance peaks in superconductor/semiconductor nanowire devices<br> Authors: Jun Chen, Peng Yu, John Stenger, Moïra Hocevar, Diana Car, Sébastien R. Plissard, Erik P.A.M. Bakkers, Tudor D. Stanescu, Sergey M. Frolov</p> <p>Content of this repository: </p> <p>Readme file. </p> <p>/RawData/<br> Original data obtained at the time of measurement for devices 1014-841 and 1115A4. ZBP phase diagram data was measured on device 1014-841; Hard gap data was measured on device 1115A4</p> <p>/Measurement notes/<br> All the measurement data was summarized in powerpoints, catagorized by the name of the device.</p> <p>/Data of paper figures/<br> All the organized data files for the figures in the main text and supplementary information.</p> <p>Data file types:<br> data_NNN.dat - the original data file obtained at the time of the experiment<br> dataNNN.py - the original QTLab data acquisition script saved with data<br> data_NNN.set - settings of measurement instruments at the time of measurement<br> data_NNN.meta - auxillary file necessary for plotting data using SpyView (see below) <br> data_NNN.MTX - a simple 2D/3D matrix format developed for Spyview</p> <p>NNN stands for dataset number, automatically indexed by QTLab</p> <p>How to plot data:</p> <p>1) Spyview - a free data plotting program written by Gary Steele</p> <p>Data in this repository can be simply dropped into Spyview for plotting. </p> <p>Spyview also produces and can read .mtx files which are available for some of the data in this repository.</p> <p>https://nsweb.tn.tudelft.nl/~gsteele/spyview/</p> <p><br> 2) QTPlot - a Python plotter written by Ruben van Gulik</p> <p>Data in this repository can be directly opened with QTPlot, which will read axis labels.</p> <p>https://github.com/Rubenknex/qtplot</p> <p>Note: requires PyQT4</p>
Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects
<p>Documentation for the Dataset used in the publication entitled "Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects" <br>** These datasets comprise all configurations uesd in Ni-Al system and their formation enthalpies at different temperatures, where fcc Al and fcc Ni were used as reference state. **<br>** More details about the methodology can be found in the paper "Wei Shao, José Manuel Guevara-Vela, Antonio Fernández-Caballero, Sha Liu, Javier LLorca, Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects, Acta Materialia, 2023"**</p> <p>1. bcc-Ni-Al.zip<br>- Description: bcc-Ni-Al.zip is a compressed folder. It contains Al1-xNix configurations with bcc lattice used to fit the cluster expansion (CE). Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>2. bcc-with-vacancies-Ni-Al.zip<br>- Description: bcc-with-vacancies-Ni-Al.zip is a compressed folder. It contains (AlVa)x(AlNi)1-x configurations with bcc-with-vacancies lattice used to fit the CE. Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>3. fcc-Ni-Al.zip<br>- Description: fcc-Ni-Al.zip is a compressed folder. It contains Al1-xNix configurations with fcc lattice used to fit the CE. Each folder contains a POSCAR file that corresponds to a configuration. The POSCAR can be opened with Notepad and visualized with VESTA software.</p> <p><br>4. Formation enthalpies of bcc-Ni-Al.xlsx<br>- Description: Formation enthalpies of bcc lattice in Ni-Al system at different temperatures, which includes the effect of lattice vibration. The fcc Al and fcc Ni were used as reference states.</p> <p>- Variable description by columns:<br> 1-(Folder name) - type: numerical (integer)<br> Description: Each folder name in the bcc-Ni-Al.zip corresponds to a configuration<br> 2- (at. fraction of Ni (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 3- (H_f^(conf)(DFT) (eV/atom) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K calculated by density functional theory (DFT).<br> 4- (H_f^(conf)(CE)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K fitted by CE. <br> 6- (at. fraction of Ni (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 7- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K calculated by DFT and bond length vs. bond stiffness relationship (L-S).<br> 8- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K fitted by CE. <br> 10- (at. fraction of Ni (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 11- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K calculated by DFT and L-S.<br> 12- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K fitted by CE. <br> 14- (at. fraction of Ni (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 15- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K calculated by DFT and L-S.<br> 16- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K fitted by CE.<br> 18- (at. fraction of Ni (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 19- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K calculated by DFT and L-S.<br> 20- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K fitted by CE.</p> <p><br>5. Formation enthalpies of bcc-with-vacancies-Ni-Al.xlsx<br>- Description: Formation enthalpies of bcc lattice with vacancies in Ni-Al system at different temperatures, which includes the effect of lattice vibration and magnetism. The fcc Al and fcc Ni were used as reference states.</p> <p>- Variable description by columns:<br> 1-(Folder name) - type: numerical (integer)<br> Description: Each folder name in the bcc-with-vacancies-Ni-Al.zip corresponds to a configuration.<br> 2- (at. fraction of AlVa (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 3- (H_f^(conf)(DFT) (eV/atom) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K calculated by DFT.<br> 4- (H_f^(conf)(CE)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 0 K fitted by CE. <br> 6- (at. fraction of AlVa (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 7- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K calculated by DFT and L-S.<br> 8- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 300 K fitted by CE. <br> 10- (at. fraction of AlVa (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 11- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K calculated by DFT and L-S.<br> 12- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 600 K fitted by CE. <br> 14- (at. fraction of AlVa (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 15- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K calculated by DFT and L-S.<br> 16- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 900 K fitted by CE.<br> 18- (at. fraction of AlVa (%)) - type: numerical (float)<br> Description: The atomic fraction of Ni in each configuration<br> 19- (H_f^(conf+vib) (DFT+L-S) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K calculated by DFT and L-S.<br> 20- (H_f^(conf+vib) (CE) (eV/atom)) - type: numerical (float)<br> Description: Formation enthalpy of each configuration at 1200 K fitted by CE.</p> <p><br>6. Formation enthalpies of fcc-Ni-Al.xlsx<br>- Description: Formation enthalpies of fcc lattice in Ni-Al system at different temperatures, which includes the effect of lattice vibration. The fcc Al and fcc Ni were used as reference states.<br>- Variable descriptions by columns are the same as those of Formation enthalpies of bcc-Ni-Al.xlsx.</p> <p><br>7. ECIs of bcc-Ni-Al at different temperatures.txt<br>- Description: ECIs of bcc lattice in Ni-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that both configurational and vibrational contributions were considered.</p> <p><br>8. ECIs of bcc-with-vacancies-Ni-Al at different temperatures.txt<br>- Description: ECIs of bcc lattice with vacancies in Ni-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that both configurational and vibrational contributions were considered.</p> <p><br>9. ECIs of fcc-Ni-Al at different temperatures.txt<br>- Description: ECIs of hcp lattice in Ni-Al system from 0 to 2000 K with increment step of 10 K. The ECIs at different temperatures are separated by blank lines. ECIs at 0 K means that only configurational contribution was considered. ECIs at finite temperature means that both configurational and vibrational contributions were considered.</p> <p><br>10. Clusters of bcc-Ni-Al.txt<br>- Description: Cluster information of bcc lattice in Ni-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p> <p><br>11. Clusters of bcc-with-vacancies-Ni-Al.txt<br>- Description: Cluster information of bcc lattice with vacancies in Ni-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p> <p><br>12. Clusters of fcc-Ni-Al.txt<br>- Description: Cluster information of fcc lattice in Ni-Al system. Each cluster is separated by a blank line. Each cluster contains: multiplicity; Length of the longest pair within the cluster; number of points in cluster; coordinates of point. They are arranged in a row.</p>
Phase diagram of dipolar-coupled XY moments on disordered square lattices
<p>Open access data set for manuscript "Phase diagram of dipolar-coupled XY moments on disordered square lattices" published in Physical Review B (2018).</p>
Supplementary Data for "Comprehensive Phase Diagrams of MoS2 Edge Sites Using Dispersion-Corrected DFT Free Energy Calculations"
<p>MoS2 Phase Diagrams to accompany DOI: 10.1021/acs.jpcc.8b02524</p>
Phase diagram of the Fibonacci magnet
<p>Complementary interactive plot for the manuscript: "Unveiling Exotic Magnetic Phases in Fibonacci Quasicrystalline Stacking of Ferromagnetic Layers through Machine Learning" by Pablo S. Cornaglia, Matias Nuñez, and D. J. Garcia</p>
Dynamical charge density fluctuations pervading the phase diagram of a Cu-based high-Tc superconductor
<p>[This repository contains the raw data for the manuscript "<strong>Dynamical charge density fluctuations pervading the phase diagram of a Cu-based high-Tc superconductor</strong>" (arXiv:1809.04949)]</p> <p>Charge density modulations are a common occurrence in all families of high critical temperature superconducting cuprates. Although consistently observed in the underdoped region of the phase diagram and at relatively low temperatures, it is still unclear to what extent they influence the unusual properties of these systems. Using resonant x-ray scattering we carefully determined the temperature dependence of charge density modulations in YBa<sub>2</sub>Cu<sub>3</sub>O<sub>7-δ</sub> and Nd<sub>1+x</sub>Ba<sub>2-x</sub>Cu<sub>3</sub>O<sub>7-δ</sub> for several doping levels. We discovered short-range dynamical charge density fluctuations besides the previously known quasi-critical charge density waves. They persist up to well above the pseudogap temperature <em>T*</em>, are characterized by energies of few meV and pervade a large area of the phase diagram, so that they can play a key role in shaping the peculiar normal-state properties of cuprates.</p>
Data from: How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography
We introduce phase-diagram analysis, a standard tool in compressed sensing (CS), to the X-ray computed tomography (CT) community as a systematic method for determining how few projections suffice for accurate sparsity-regularized reconstruction. In CS, a phase diagram is a convenient way to study and express certain theoretical relations between sparsity and sufficient sampling. We adapt phase-diagram analysis for empirical use in X-ray CT for which the same theoretical results do not hold. We demonstrate in three case studies the potential of phase-diagram analysis for providing quantitative answers to questions of undersampling. First, we demonstrate that there are cases where X-ray CT empirically performs comparably with a near-optimal CS strategy, namely taking measurements with Gaussian sensing matrices. Second, we show that, in contrast to what might have been anticipated, taking randomized CT measurements does not lead to improved performance compared with standard structured sampling patterns. Finally, we show preliminary results of how well phase-diagram analysis can predict the sufficient number of projections for accurately reconstructing a large-scale image of a given sparsity by means of total-variation regularization.
Data from: How little data is enough? Phase-diagram analysis of sparsity-regularized X-ray computed tomography
Open the record for dataset details and reuse information.
Data supplement for "Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field crystal model"
<p>This dataset contains the data and source files for the diagrams of the following publication:</p> <p><em>Holl, M. P., Archer, A.J., & Thiele, U.<br> Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field crystal model<br> arXiv preprint </em><br> <a href="https://arxiv.org/abs/2009.02946">arXiv:2009.02946</a><em>, 2020 </em></p> <p>We provide the data and sources necessary to generate figures 10-14 of the manuscript.</p> <p>Additionally we provide the MATLAB codes to run all the continuations for the results in sections 4.2 and 5. </p> <p>For more information, please see the included README.md</p>
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