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editorial robot <89919391+editorialbot@users.noreply.github.com> Date: Mon, 23 Oct 2023 17:10:17 +0100 Subject: [PATCH 2/3] Creating 10.21105.joss.05556.crossref.xml --- joss.05556/10.21105.joss.05556.crossref.xml | 300 ++++++++++++++++++++ 1 file changed, 300 insertions(+) create mode 100644 joss.05556/10.21105.joss.05556.crossref.xml diff --git a/joss.05556/10.21105.joss.05556.crossref.xml b/joss.05556/10.21105.joss.05556.crossref.xml new file mode 100644 index 0000000000..e424109821 --- /dev/null +++ b/joss.05556/10.21105.joss.05556.crossref.xml @@ -0,0 +1,300 @@ + + + + 20231023T160954-a76052b07fb7487dc51e36d3f9fbf32acdd68f8c + 20231023160954 + + JOSS Admin + admin@theoj.org + + The Open Journal + + + + + Journal of Open Source Software + JOSS + 2475-9066 + + 10.21105/joss + https://joss.theoj.org + + + + + 10 + 2023 + + + 8 + + 90 + + + + PASCal Python: A Principal Axis Strain +Calculator + + + + Monthakan + Lertkiattrakul + + + Matthew L. + Evans + https://orcid.org/0000-0002-1182-9098 + + + Matthew J. + Cliffe + https://orcid.org/0000-0002-0408-7647 + + + + 10 + 23 + 2023 + + + 5556 + + + 10.21105/joss.05556 + + + http://creativecommons.org/licenses/by/4.0/ + http://creativecommons.org/licenses/by/4.0/ + http://creativecommons.org/licenses/by/4.0/ + + + + Software archive + 10.5281/zenodo.10004384 + + + GitHub review issue + https://github.com/openjournals/joss-reviews/issues/5556 + + + + 10.21105/joss.05556 + https://joss.theoj.org/papers/10.21105/joss.05556 + + + https://joss.theoj.org/papers/10.21105/joss.05556.pdf + + + + + + Finite Elastic Strain of Cubic +Crystals + Birch + Physical Review + 11 + 71 + 10.1103/PhysRev.71.809 + 0031-899X + 1947 + Birch, F. (1947). Finite Elastic +Strain of Cubic Crystals. Physical Review, 71(11), 809–824. +https://doi.org/10.1103/PhysRev.71.809 + + + Negative linear +compressibility + Cairns + Physical Chemistry Chemical +Physics + 32 + 17 + 10.1039/C5CP00442J + 1463-9076 + 2015 + Cairns, A. B., & Goodwin, A. L. +(2015). Negative linear compressibility. Physical Chemistry Chemical +Physics, 17(32), 20449–20465. +https://doi.org/10.1039/C5CP00442J + + + Negative thermal expansion in functional +materials: Controllable thermal expansion by chemical +modifications + Chen + Chemical Society Reviews + 11 + 44 + 10.1039/C4CS00461B + 2015 + Chen, J., Hu, L., Deng, J., & +Xing, X. (2015). Negative thermal expansion in functional materials: +Controllable thermal expansion by chemical modifications. Chemical +Society Reviews, 44(11), 3522–3567. +https://doi.org/10.1039/C4CS00461B + + + PASCal: A principal axis strain calculator +for thermal expansion and compressibility determination + Cliffe + Journal of Applied +Crystallography + 6 + 45 + 10.1107/S0021889812043026 + 2012 + Cliffe, M. J., & Goodwin, A. L. +(2012). PASCal: A principal axis strain calculator for thermal expansion +and compressibility determination. Journal of Applied Crystallography, +45(6), 1321–1329. +https://doi.org/10.1107/S0021889812043026 + + + ELATE: An open-source online application for +analysis and visualization of elastic tensors + Gaillac + Journal of Physics: Condensed +Matter + 27 + 28 + 10.1088/0953-8984/28/27/275201 + 2016 + Gaillac, R., Pullumbi, P., & +Coudert, F.-X. (2016). ELATE: An open-source online application for +analysis and visualization of elastic tensors. Journal of Physics: +Condensed Matter, 28(27), 275201. +https://doi.org/10.1088/0953-8984/28/27/275201 + + + Fundamentals of Crystallography + Giacovazzo + 10.1093/acprof:oso/9780199573653.001.0001 + 2011 + Giacovazzo, C., Monaco, H. L., +Artioli, G., Viterbo, D., Milanesio, M., Ferraris, G., Gilli, G., Gilli, +P., Zanotti, G., & Catti, M. (2011). Fundamentals of Crystallography +(C. Giacovazzo, Ed.; 3rd ed.). International Union of Crystallography. +https://doi.org/10.1093/acprof:oso/9780199573653.001.0001 + + + Large negative linear compressibility of +Ag3[Co(CN)6] + Goodwin + Proceedings of the National Academy of +Sciences of the United States of America + 48 + 105 + 10.1073/pnas.0804789105 + 0027-8424 + 2008 + Goodwin, A. L., Keen, D. A., & +Tucker, M. G. (2008). Large negative linear compressibility of +Ag3[Co(CN)6]. Proceedings of the National Academy of Sciences of the +United States of America, 105(48), 18708–18713. +https://doi.org/10.1073/pnas.0804789105 + + + Array programming with NumPy + Harris + Nature + 7825 + 585 + 10.1038/s41586-020-2649-2 + 1476-4687 + 2020 + Harris, C. R., Millman, K. J., van +der Walt, S. J., Gommers, R., Virtanen, P., Cournapeau, D., Wieser, E., +Taylor, J., Berg, S., Smith, N. J., Kern, R., Picus, M., Hoyer, S., van +Kerkwijk, M. H., Brett, M., Haldane, A., del Río, J. F., Wiebe, M., +Peterson, P., … Oliphant, T. E. (2020). Array programming with NumPy. +Nature, 585(7825), 357–362. +https://doi.org/10.1038/s41586-020-2649-2 + + + Negative area compressibility in silver(I) +tricyanomethanide. + Hodgson + Chemical Communications + 40 + 50 + 10.1039/c3cc47032f + 1364-548X + 2014 + Hodgson, S. A., Adamson, J., Hunt, S. +J., Cliffe, M. J., Cairns, A. B., Thompson, A. L., Tucker, M. G., +Funnell, N. P., & Goodwin, A. L. (2014). Negative area +compressibility in silver(I) tricyanomethanide. Chemical Communications, +50(40), 5264–5266. +https://doi.org/10.1039/c3cc47032f + + + Anisotropic Lattice Strain and Mechanical +Degradation of High- and Low-Nickel NCM Cathode Materials for Li-Ion +Batteries + Kondrakov + The Journal of Physical Chemistry +C + 6 + 121 + 10.1021/acs.jpcc.6b12885 + 1932-7447 + 2017 + Kondrakov, A. O., Schmidt, A., Xu, +J., Geßwein, H., Mönig, R., Hartmann, P., Sommer, H., Brezesinski, T., +& Janek, J. (2017). Anisotropic Lattice Strain and Mechanical +Degradation of High- and Low-Nickel NCM Cathode Materials for Li-Ion +Batteries. The Journal of Physical Chemistry C, 121(6), 3286–3294. +https://doi.org/10.1021/acs.jpcc.6b12885 + + + Collaborative data science + Plotly Technologies Inc + 2015 + Plotly Technologies Inc. (2015). +Collaborative data science. https://plot.ly + + + Pressure-volume equation of state of the +high-pressure B2 phase of NaCl + Sata + Physical Review B + 10 + 65 + 10.1103/PhysRevB.65.104114 + 0163-1829 + 2002 + Sata, N., Shen, G., Rivers, M., & +Sutton, S. (2002). Pressure-volume equation of state of the +high-pressure B2 phase of NaCl. Physical Review B, 65(10), 104114. +https://doi.org/10.1103/PhysRevB.65.104114 + + + SciPy 1.0: Fundamental algorithms for +scientific computing in Python + Virtanen + Nature Methods + 3 + 17 + 10.1038/s41592-019-0686-2 + 1548-7105 + 2020 + Virtanen, P., Gommers, R., Oliphant, +T. E., Haberland, M., Reddy, T., Cournapeau, D., Burovski, E., Peterson, +P., Weckesser, W., Bright, J., van der Walt, S. J., Brett, M., Wilson, +J., Millman, K. J., Mayorov, N., Nelson, A. R. J., Jones, E., Kern, R., +Larson, E., … van Mulbregt, P. (2020). SciPy 1.0: Fundamental algorithms +for scientific computing in Python. Nature Methods, 17(3), 261–272. +https://doi.org/10.1038/s41592-019-0686-2 + + + + + + From bda8a407cb14f56ab65f91ea355d0ce19433a728 Mon Sep 17 00:00:00 2001 From: The Open Journals editorial robot <89919391+editorialbot@users.noreply.github.com> Date: Mon, 23 Oct 2023 17:10:18 +0100 Subject: [PATCH 3/3] Creating 10.21105.joss.05556.jats --- joss.05556/10.21105.joss.05556.jats | 603 ++++++++++++++++++++++++++++ 1 file changed, 603 insertions(+) create mode 100644 joss.05556/10.21105.joss.05556.jats diff --git a/joss.05556/10.21105.joss.05556.jats b/joss.05556/10.21105.joss.05556.jats new file mode 100644 index 0000000000..6550eea79f --- /dev/null +++ b/joss.05556/10.21105.joss.05556.jats @@ -0,0 +1,603 @@ + + +
+ + + + +Journal of Open Source Software +JOSS + +2475-9066 + +Open Journals + + + +5556 +10.21105/joss.05556 + +PASCal Python: A Principal Axis Strain +Calculator + + + + +Lertkiattrakul +Monthakan + + + + +https://orcid.org/0000-0002-1182-9098 + +Evans +Matthew L. + + + + +https://orcid.org/0000-0002-0408-7647 + +Cliffe +Matthew J. + + + + + +School of Chemistry, University Park, Nottingham, NG7 2RD, +United Kingdom + + + + +Institut de la Matière Condensée et des Nanosciences, +Université catholique de Louvain, Chemin des Étoiles 8, Louvain-la-Neuve +1348, Belgium + + + + +28 +5 +2023 + +8 +90 +5556 + +Authors of papers retain copyright and release the +work under a Creative Commons Attribution 4.0 International License (CC +BY 4.0) +2022 +The article authors + +Authors of papers retain copyright and release the work under +a Creative Commons Attribution 4.0 International License (CC BY +4.0) + + + +Python +crystallography +non-ambient +thermal expansion +compressibility +electrochemical strain + + + + + + Summary +

The response of crystalline materials to external stimuli: whether + temperature, pressure or electrochemical potential, is critical for + both our understanding of materials and their use. This information + can be readily obtained through in-situ diffraction experiments, + however if the intrinsic anisotropy of crystals is not taken into + account, the true behaviour of crystals can be overlooked. This is + particularly true for anomalous mechanical properties of great topical + interest, such as negative linear or area compressibility + (Cairns + & Goodwin, 2015; + Hodgson + et al., 2014), negative thermal expansion + (Chen + et al., 2015) or strongly anisotropic electrochemical strain + (Kondrakov + et al., 2017).

+

We have developed PASCal, Principal Axis Strain Calculator, a + widely used web tool that implements the rapid calculation of + principal strains and fitting to many common models for equations of + state. It provides a simple web form user interface designed to be + able to be used by all levels of experience. This new version of + PASCal is written in Python using the standard scientific Python stack + (Harris + et al., 2020; + Virtanen + et al., 2020), is released open source under the MIT license, + and significantly extends the feature set of the original + closed-source Fortran, Perl and Gnuplot webtool + (Cliffe + & Goodwin, 2012). Significant additional attention has been + paid to testing, documentation, modularisation and reproducibility, + enabling the main app functionality to now also be accessed directly + through a Python API. The web app is deployed online at + https://www.pascalapp.co.uk + with the associated source code and documentation available on GitHub + at + MJCliffe/PASCal.

+
+ + Statement of Need +

Characterising the anisotropic strain response of a crystalline + material requires calculating not just the deformation along unit cell + axes directions, which for low symmetry crystals have an arbitrary + orientation relative to the mechanical properties, but also how + changes in unit cell angles affect the principal (eigen-)strains and + their orientations (eigenvectors). A great deal of additional + information can be extracted from the stimulus-dependence of these + principal strains, and fitting this dependence to equations-of-state + can produce parameters of fundamental importance (e.g., + compressibilities). Software capable of transforming experimental + lattice parameters into the principal strains and the derived + underlying thermodynamic properties (e.g. expansivities or + compressibilities) is therefore of great utility to experimental + scientists studying the response of crystals.

+

PASCal is designed to be user-friendly and so accessible for the + broader materials chemistry community: with a simple plain-text input, + a limited number of options for each data-type, and easy to read and + export output. It can calculate strains for any dataset containing + crystallographic unit cell data as a function of an external variable, + but has three standard options for variable temperature, pressure and + electrochemical data, which selects the appropriate units and + equations of state. This new version of PASCal (v2.0) introduces a + number of new features including more accurate eigenvector matching, + capabilities for electrochemical data, and more robust fitting to + equation-of-state.

+
+ + Description of the software +

PASCal takes unit cell parameters (in standard + + + a, + + + b, + + + c, + + + α, + + + β, + + + γ + format), as a function of an external stimulus (temperature, pressure + or electrochemical charge) as input.

+

The strain is calculated from the unit cell parameters in the + conventional fashion + (Giacovazzo + et al., 2011). First, the unit cell parameters for each data + point are orthogonalised using the Institute of Radio Engineers + convention, where + + 𝐳 + is parallel to the + + 𝐜 + crystallographic axis, + + 𝐱 + is parallel to + + 𝐚*, + and + + 𝐲=𝐳×𝐱. + The strain, + + ϵ, + is calculated from the symmetrised change between the initial data + point and the each data point (Lagrangian) or between each data point + and the initial data point (Eulerian) with options for either finite + or infinitesimal strain.

+

The strain matrix is then diagonalised, to yield the principal + strains (eigenvalues), and their directions (eigenvectors). In + general, the ordering of the principal axes from any diagonalisation + algorithm will not remain constant over the data series, particularly + where the underlying data are noisy. The axes are therefore matched + such that the directions remain consistent with those of the first + data points.

+

These matched and sorted strain eigenvalues are then fitted to + equations of state appropriate to the data type. All data types are + first fitted linearly. Pressure datasets, which are highly non-linear, + are additionally fitted to the widely used empirical + equation-of-state: + + ϵ(p)=ϵ0+λ(ppc)ν + (Goodwin + et al., 2008). For electrochemical datasets, where datasets are + non-linear but analytic equations-of-state are not widely used, the + data are fitted by Chebyshev polynomials with an appropriate + regularisation procedure.

+

Linear fits are carried out on volumetric data, with additional + fitting carried out for pressure datasets to the Birch-Murnaghan + equations of state (second order, third order, and third order with + critical pressure correction) + (Birch, + 1947; + Sata + et al., 2002) and for electrochemical datasets using Chebyshev + polynomials. The errors in calculated parameters and their derivatives + with respect to the stimuli (i.e., compressibilities) are calculated + using the residuals of the fits, as the propagation of the errors in + the unit cell parameters through to the errors in the diagonalised + strain is not well-defined in general. Errors in the stimulus are used + solely to weight the relative importance of data points.

+

The output page consists of a number of tables of physically + meaningful coefficients and interactive graphics + (Plotly + Technologies Inc, 2015) showing the stimuli dependence of the + principal strains, their derivatives (for pressure and electrochemical + data), and an indicatrix represention of the + expansivity/compressibility.

+
+ + Comparison with other software +

There are a number of other software packages that can calculate + principal strains and fit equations of state. + EOSfit + is a suite of programs designed to calculate thermal expansion and + equations of state as a function of pressure and recent versions + include principal strain calculation also. Standalone calculation of + strain is available in the no-longer maintained WinStrain. EOSfit is + an offline, closed source package that has a GUI and command line + interface. + STRAIN + is a closed-source online tool included on the Bilbao Crystallographic + Server, and can calculate strain calculations for a single pair of + lattice parameters. + ELATE + is not designed for calculation of strains, but is a useful + open-source tool for analysing full elastic constant + tensors.(Gaillac + et al., 2016)

+
+ + Acknowledgements +

M.L. and M.J.C. acknowledge support from the Hobday bequest to the + School of Chemistry, University of Nottingham and the University of + Nottingham Propulsion Futures Beacon. M.L.E. thanks the BEWARE scheme + of the Wallonia-Brussels Federation for funding under the European + Commission’s Marie Curie-Skłodowska Action (COFUND 847587). All + authors also thank Ross Shonfield for help deploying the app and + Madeleine Geers, Iain Oswald and Emily Meekel for their help testing + the algorithms.

+
+ + + + + + + BirchFrancis + + Finite Elastic Strain of Cubic Crystals + Physical Review + 194706 + 20120303 + 71 + 11 + 0031-899X + 10.1103/PhysRev.71.809 + 809 + 824 + + + + + + CairnsAndrew B. + GoodwinAndrew L. + + Negative linear compressibility + Physical Chemistry Chemical Physics + 201502 + 17 + 32 + 1463-9076 + https://arxiv.org/abs/1502.00846 + 10.1039/C5CP00442J + 20449 + 20465 + + + + + + ChenJun + HuLei + DengJinxia + XingXianran + + Negative thermal expansion in functional materials: Controllable thermal expansion by chemical modifications + Chemical Society Reviews + Royal Society of Chemistry + 2015 + 20230402 + 44 + 11 + 10.1039/C4CS00461B + 3522 + 3567 + + + + + + CliffeMatthew J. + GoodwinAndrew L. + + PASCal: A principal axis strain calculator for thermal expansion and compressibility determination + Journal of Applied Crystallography + International Union of Crystallography + 201211 + 20140116 + 45 + 6 + https://arxiv.org/abs/1204.3007 + 10.1107/S0021889812043026 + 1321 + 1329 + + + + + + GaillacRomain + PullumbiPluton + CoudertFrançois-Xavier + + ELATE: An open-source online application for analysis and visualization of elastic tensors + Journal of Physics: Condensed Matter + IOP Publishing + 2016 + 28 + 27 + 10.1088/0953-8984/28/27/275201 + 275201 + + + + + + + GiacovazzoC + MonacoH. L. + ArtioliG. + ViterboD. + MilanesioM. + FerrarisG. + GilliG. + GilliP. + ZanottiG. + CattiM. + + Fundamentals of Crystallography + + GiacovazzoC. + + International Union of Crystallography + 2011 + 3rd + 10.1093/acprof:oso/9780199573653.001.0001 + + + + + + GoodwinAndrew L + KeenDavid A + TuckerMatthew G + + Large negative linear compressibility of Ag3[Co(CN)6] + Proceedings of the National Academy of Sciences of the United States of America + 200812 + 20120411 + 105 + 48 + 0027-8424 + 10.1073/pnas.0804789105 + 19028875 + 18708 + 18713 + + + + + + HarrisCharles R. + MillmanK. Jarrod + van der WaltStéfan J. + GommersRalf + VirtanenPauli + CournapeauDavid + WieserEric + TaylorJulian + BergSebastian + SmithNathaniel J. + KernRobert + PicusMatti + HoyerStephan + van KerkwijkMarten H. + BrettMatthew + HaldaneAllan + del RíoJaime Fernández + WiebeMark + PetersonPearu + Gérard-MarchantPierre + SheppardKevin + ReddyTyler + WeckesserWarren + AbbasiHameer + GohlkeChristoph + OliphantTravis E. + + Array programming with NumPy + Nature + Nature Publishing Group + 202009 + 20211206 + 585 + 7825 + 1476-4687 + 10.1038/s41586-020-2649-2 + 357 + 362 + + + + + + HodgsonSarah A + AdamsonJasper + HuntSarah J + CliffeMatthew J + CairnsAndrew B + ThompsonAmber L + TuckerMatthew G + FunnellNicholas P + GoodwinAndrew L + + Negative area compressibility in silver(I) tricyanomethanide. + Chemical Communications + 201405 + 20140808 + 50 + 40 + 1364-548X + https://www.ncbi.nlm.nih.gov/pubmed/24350329 + 10.1039/c3cc47032f + 24350329 + 5264 + 6 + + + + + + KondrakovAleksandr O. + SchmidtAlexander + XuJin + GeßweinHolger + MönigReiner + HartmannPascal + SommerHeino + BrezesinskiTorsten + JanekJürgen + + Anisotropic Lattice Strain and Mechanical Degradation of High- and Low-Nickel NCM Cathode Materials for Li-Ion Batteries + The Journal of Physical Chemistry C + American Chemical Society + 201702 + 20230402 + 121 + 6 + 1932-7447 + 10.1021/acs.jpcc.6b12885 + 3286 + 3294 + + + + + + Plotly Technologies Inc + + Collaborative data science + Montréal, QC (Canada) + 2015 + https://plot.ly + + + + + + SataNagayoshi + ShenGuoyin + RiversMark + SuttonStephen + + Pressure-volume equation of state of the high-pressure B2 phase of NaCl + Physical Review B + 200203 + 20120229 + 65 + 10 + 0163-1829 + 10.1103/PhysRevB.65.104114 + 104114 + + + + + + + VirtanenPauli + GommersRalf + OliphantTravis E. + HaberlandMatt + ReddyTyler + CournapeauDavid + BurovskiEvgeni + PetersonPearu + WeckesserWarren + BrightJonathan + van der WaltStéfan J. + BrettMatthew + WilsonJoshua + MillmanK. Jarrod + MayorovNikolay + NelsonAndrew R. J. + JonesEric + KernRobert + LarsonEric + CareyC. J. + Polatİlhan + FengYu + MooreEric W. + VanderPlasJake + LaxaldeDenis + PerktoldJosef + CimrmanRobert + HenriksenIan + QuinteroE. A. + HarrisCharles R. + ArchibaldAnne M. + RibeiroAntônio H. + PedregosaFabian + van MulbregtPaul + + SciPy 1.0: Fundamental algorithms for scientific computing in Python + Nature Methods + Nature Publishing Group + 202003 + 20230401 + 17 + 3 + 1548-7105 + 10.1038/s41592-019-0686-2 + 261 + 272 + + + + +