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5 results for “BaTiO3”
BaTiO3--SrTiO3 composites: a microscopic study on paraelectric cubic inclusions
<p>This repository contains the simulation results for cubic SrTiO3 inclusions embedded in a BaTiO3 matrix 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/icams-sfc/sto_inclusion" 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: *.hl) 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) *.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>
Synergistic homovalent and heterovalent substitution effects on piezoelectric and relaxor behavior in lead-free BaTiO3 ceramics
<p>This study investigates lead-free BaTiO3 (BT) perovskite ceramics, unraveling the synergistic effects arising from simultaneous homovalent (Zr) and heterovalent (Nb) substitution. Focusing on piezoelectric, ferroelectric, and relaxor behaviors, this research employs a comprehensive suite of analyses, including temperature-dependent<br>dielectric measurements, polarization-electric field hysteresis loops, and bipolar strain measurements. Significantly, our study unveils that the simultaneous substitution of Zr and Nb in the BT lattice induces roomtemperature relaxor behavior at relatively low concentrations (5 % Zr and 3 % Nb), yielding higher permittivity and larger maximum polarization compared to single element (Zr or Nb) substituted BT relaxors. Bipolar strain measurements showcase substantial large-signal d33* values (~250 pm/V) across a broad temperature range (–50 ◦C to 30 ◦C) for BT ceramics with simultaneous 5 % Zr and 2 % Nb substitution. This research advances understanding of homovalent and heterovalent substitution in BT ceramics and opens avenues for tailoring properties to suit specific applications. </p>
Ultrathin piezoelectric resonators based on graphene and free-standing single crystal BaTiO3
<p>Data files for Figures 1-5 in the manuscript titled "Ultrathin piezoelectric resonators based on graphene and free-standing single crystal BaTiO3"</p>
BaTiO3 coarse-grained molecular dynamics simulations
<p>This repository contains the simulation results for BaTiO3 using coarse-grained molecular dynamics package <a title="Feram" href="https://loto.sourceforge.net/feram/" target="_blank" rel="noopener">Feram</a>.</p> <p>The files (1: data.avg, 2: *.csv) use the space-separated format or comma-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) *.csv contains header in each file.</p> <p>(3) avg2csv.ipynb contains script to convert files.</p>
In-plane, In-situ domain switching in BaTiO3 thin films. BE-PFM data and CV curve.
<p>In-Plane band-exitation piezoresponse force microsopy data and CV curve in BaTiO3<br> The BE-PFM data have been fit to a second harmonic oscillator.<br> The data is stored as as python dictionaries that have been pickled. They contain the fitting paramaters for each pixel in each image.<br> The first image run4_0002_fit.lsqfit with zero bias.<br> The bias for all images are stored in CV.CV, also a python dictionary that has been pickled, and contains the voltage [V] and capacitance [F] for all 129 images.<br> See the jupyter notebook for how to read the data</p>
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