paper.bib

@article{Birch1947,
  title = {Finite {{Elastic Strain}} of {{Cubic Crystals}}},
  author = {Birch, Francis},
  year = {1947},
  month = jun,
  journal = {Physical Review},
  volume = {71},
  number = {11},
  pages = {809--824},
  issn = {0031-899X},
  doi = {10.1103/PhysRev.71.809},
  urldate = {2012-03-03}
}
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@article{Cairns2015,
  title = {Negative Linear Compressibility},
  author = {Cairns, Andrew B. and Goodwin, Andrew L.},
  year = {2015},
  month = feb,
  journal = {Physical Chemistry Chemical Physics},
  volume = {17},
  number = {32},
  eprint = {1502.00846},
  pages = {20449--20465},
  issn = {1463-9076},
  doi = {10.1039/C5CP00442J},
  abstract = {While all materials reduce their intrinsic volume under hydrostatic (uniform) compression, a select few actually expand along one or more directions during this process of densification.},
  archiveprefix = {arxiv},
  keywords = {Condensed Matter - Materials Science},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2015/Physical Chemistry Chemical Physics/Cairns_Goodwin_2015_Negative linear compressibility.pdf}
}
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@article{chenNegativeThermalExpansion2015,
  title = {Negative Thermal Expansion in Functional Materials: Controllable Thermal Expansion by Chemical Modifications},
  shorttitle = {Negative Thermal Expansion in Functional Materials},
  author = {Chen, Jun and Hu, Lei and Deng, Jinxia and Xing, Xianran},
  year = {2015},
  journal = {Chemical Society Reviews},
  volume = {44},
  number = {11},
  pages = {3522--3567},
  publisher = {{Royal Society of Chemistry}},
  doi = {10.1039/C4CS00461B},
  urldate = {2023-04-02},
  langid = {english},
  file = {/Users/pczmjc1/Zotero/storage/XCDWYHZJ/Chen et al. - 2015 - Negative thermal expansion in functional materials.pdf}
}
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@article{Cliffe2012b,
  title = {{{PASCal}}: {{A}} Principal Axis Strain Calculator for Thermal Expansion and Compressibility Determination},
  author = {Cliffe, Matthew J. and Goodwin, Andrew L.},
  year = {2012},
  month = nov,
  journal = {Journal of Applied Crystallography},
  volume = {45},
  number = {6},
  eprint = {1204.3007},
  pages = {1321--1329},
  publisher = {{International Union of Crystallography}},
  issn = {00218898},
  doi = {10.1107/S0021889812043026},
  urldate = {2014-01-16},
  abstract = {This article describes a web-based tool (PASCal; principal axis strain calculator; http://pascal.chem.ox.ac.uk) designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and variable-pressure lattice parameter data. In a series of three case studies, PASCal is used to reanalyse previously published lattice parameter data and show that additional scientific insight is obtainable in each case. First, the two-dimensional metal-organic framework [Cu2(OH)(C8H3O7S)(H2O)].2H2O is found to exhibit the strongest area negative thermal expansion (NTE) effect yet observed; second, the widely used explosive HMX exhibits much stronger mechanical anisotropy than had previously been anticipated, including uniaxial NTE driven by thermal changes in molecular conformation; and third, the high-pressure form of the mineral malayaite is shown to exhibit a strong negative linear compressibility effect that arises from correlated tilting of SnO6 and SiO4 coordination polyhedra.},
  archiveprefix = {arxiv},
  keywords = {compressibility,computer programs,PASCal,thermal expansion},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2012/Journal of Applied Crystallography/Cliffe_Goodwin_2012_PASCal.pdf;/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/Cliffe_Goodwin_2012_PASCal.pdf}
}
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@article{ELATE2016,
  title={ELATE: an open-source online application for analysis and visualization of elastic tensors},
  author={Gaillac, Romain and Pullumbi, Pluton and Coudert, Fran{\c{c}}ois-Xavier},
  journal={Journal of Physics: Condensed Matter},
  volume={28},
  number={27},
  pages={275201},
  year={2016},
  publisher={IOP Publishing}
}

@book{Giacovazzo2011,
  title = {Fundamentals of {{Crystallography}}},
  author = {Giacovazzo, C and Monaco, H. L. and Artioli, G. and Viterbo, D. and Milanesio, M. and Ferraris, G. and Gilli, G. and Gilli, P. and Zanotti, G. and Catti, M.},
  editor = {Giacovazzo, C.},
  year = {2011},
  edition = {3rd},
  doi = {10.1093/acprof:oso/9780199573653.001.0001},
  publisher = {{International Union of Crystallography}}
}
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@article{Goodwin2008a,
  title = {Large Negative Linear Compressibility of {{Ag3}}[{{Co}}({{CN}})6].},
  author = {Goodwin, Andrew L and Keen, David A and Tucker, Matthew G},
  year = {2008},
  month = dec,
  journal = {Proceedings of the National Academy of Sciences of the United States of America},
  volume = {105},
  number = {48},
  pages = {18708--18713},
  issn = {0027-8424},
  doi = {10.1073/pnas.0804789105},
  urldate = {2012-04-11},
  abstract = {Silver(I) hexacyanocobaltate(III), Ag(3)[Co(CN)(6)], shows a large negative linear compressibility (NLC, linear expansion under hydrostatic pressure) at ambient temperature at all pressures up to our experimental limit of 7.65(2) GPa. This behavior is qualitatively unaffected by a transition at 0.19 GPa to a new phase Ag(3)[Co(CN)(6)]-II, whose structure is reported here. The high-pressure phase also shows anisotropic thermal expansion with large uniaxial negative thermal expansion (NTE, expansion on cooling). In both phases, the NLC/NTE effect arises as the rapid compression/contraction of layers of silver atoms--weakly bound via argentophilic interactions--is translated via flexing of the covalent network lattice into an expansion along a perpendicular direction. It is proposed that framework materials that contract along a specific direction on heating while expanding macroscopically will, in general, also expand along the same direction under hydrostatic pressure while contracting macroscopically.},
  pmid = {19028875},
  keywords = {Cobalt,Cobalt: chemistry,Compressive Strength,Cyanides,Cyanides: chemistry,Molecular Structure,Pressure,Silver Compounds,Silver Compounds: chemistry,Temperature},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2008/Proceedings of the National Academy of Sciences of the United States of America/Goodwin et al_2008_Large negative linear compressibility of Ag3[Co(CN)6].pdf}
}
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@article{harrisArrayProgrammingNumPy2020,
  title = {Array Programming with {{NumPy}}},
  author = {Harris, Charles R. and Millman, K. Jarrod and {van der Walt}, St{\'e}fan J. and Gommers, Ralf and Virtanen, Pauli and Cournapeau, David and Wieser, Eric and Taylor, Julian and Berg, Sebastian and Smith, Nathaniel J. and Kern, Robert and Picus, Matti and Hoyer, Stephan and {van Kerkwijk}, Marten H. and Brett, Matthew and Haldane, Allan and {del R{\'i}o}, Jaime Fern{\'a}ndez and Wiebe, Mark and Peterson, Pearu and {G{\'e}rard-Marchant}, Pierre and Sheppard, Kevin and Reddy, Tyler and Weckesser, Warren and Abbasi, Hameer and Gohlke, Christoph and Oliphant, Travis E.},
  year = {2020},
  month = sep,
  journal = {Nature},
  volume = {585},
  number = {7825},
  pages = {357--362},
  publisher = {{Nature Publishing Group}},
  issn = {1476-4687},
  doi = {10.1038/s41586-020-2649-2},
  urldate = {2021-12-06},
  abstract = {Array programming provides a powerful, compact and expressive syntax for accessing, manipulating and operating on data in vectors, matrices and higher-dimensional arrays. NumPy is the primary array programming library for the Python language. It has an essential role in research analysis pipelines in fields as diverse as physics, chemistry, astronomy, geoscience, biology, psychology, materials science, engineering, finance and economics. For example, in astronomy, NumPy was an important part of the software stack used in the discovery of gravitational waves1 and in the first imaging of a black hole2. Here we review how a few fundamental array concepts lead to a simple and powerful programming paradigm for organizing, exploring and analysing scientific data. NumPy is the foundation upon which the scientific Python ecosystem is constructed. It is so pervasive that several projects, targeting audiences with specialized needs, have developed their own NumPy-like interfaces and array objects. Owing to its central position in the ecosystem, NumPy increasingly acts as an interoperability layer between such array computation libraries and, together with its application programming interface (API), provides a flexible framework to support the next decade of scientific and industrial analysis.},
  copyright = {2020 The Author(s)},
  langid = {english},
  keywords = {Computational neuroscience,Computational science,Computer science,Software,Solar physics},
  annotation = {Bandiera\_abtest: a Cc\_license\_type: cc\_by Cg\_type: Nature Research Journals Primary\_atype: Reviews Subject\_term: Computational neuroscience;Computational science;Computer science;Software;Solar physics Subject\_term\_id: computational-neuroscience;computational-science;computer-science;software;solar-physics},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2020/Nature/Harris et al_2020_Array programming with NumPy.pdf;/Users/pczmjc1/Zotero/storage/EQYI79QF/s41586-020-2649-2.html}
}
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@article{Hodgson2014,
  title = {Negative Area Compressibility in Silver({{I}}) Tricyanomethanide.},
  author = {Hodgson, Sarah A and Adamson, Jasper and Hunt, Sarah J and Cliffe, Matthew J and Cairns, Andrew B and Thompson, Amber L and Tucker, Matthew G and Funnell, Nicholas P and Goodwin, Andrew L},
  year = {2014},
  month = may,
  journal = {Chemical Communications},
  volume = {50},
  number = {40},
  eprint = {24350329},
  eprinttype = {pubmed},
  pages = {5264--6},
  issn = {1364-548X},
  doi = {10.1039/c3cc47032f},
  urldate = {2014-08-08},
  abstract = {The molecular framework Ag(tcm) (tcm(-) = tricyanomethanide) expands continuously in two orthogonal directions under hydrostatic compression. The first of its kind, this negative area compressibility behaviour arises from the flattening of honeycomb-like layers during rapid pressure-driven collapse of the interlayer separation.},
  pmid = {24350329},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2014/Chemical Communications/Hodgson et al_2014_Negative area compressibility in silver(I) tricyanomethanide.pdf}
}
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@article{kondrakovAnisotropicLatticeStrain2017,
  title = {Anisotropic {{Lattice Strain}} and {{Mechanical Degradation}} of {{High-}} and {{Low-Nickel NCM Cathode Materials}} for {{Li-Ion Batteries}}},
  author = {Kondrakov, Aleksandr O. and Schmidt, Alexander and Xu, Jin and Ge{\ss}wein, Holger and M{\"o}nig, Reiner and Hartmann, Pascal and Sommer, Heino and Brezesinski, Torsten and Janek, J{\"u}rgen},
  year = {2017},
  month = feb,
  journal = {The Journal of Physical Chemistry C},
  volume = {121},
  number = {6},
  pages = {3286--3294},
  publisher = {{American Chemical Society}},
  issn = {1932-7447},
  doi = {10.1021/acs.jpcc.6b12885},
  urldate = {2023-04-02},
  abstract = {In the near future, the targets for lithium-ion batteries concerning specific energy and cost can advantageously be met by introducing layered LiNixCoyMnzO2 (NCM) cathode materials with a high Ni content (x {$\geq$} 0.6). Increasing the Ni content allows for the utilization of more lithium at a given cell voltage, thereby improving the specific capacity but at the expense of cycle life. Here, the capacity-fading mechanisms of both typical low-Ni NCM (x = 0.33, NCM111) and high-Ni NCM (x = 0.8, NCM811) cathodes are investigated and compared from crystallographic and microstructural viewpoints. In situ X-ray diffraction reveals that the unit cells undergo different volumetric changes of around 1.2 and 5.1\% for NCM111 and NCM811, respectively, when cycled between 3.0 and 4.3 V vs Li/Li+. Volume changes for NCM811 are largest for x(Li) {$<$} 0.5 because of the severe decrease in interlayer lattice parameter c from 14.467(1) to 14.030(1) \AA. In agreement, in situ light microscopy reveals that delithiation leads to different volume contractions of the secondary particles of (3.3 {$\pm$} 2.4) and (7.8 {$\pm$} 1.5)\% for NCM111 and NCM811, respectively. And postmortem cross-sectional scanning electron microscopy analysis indicates more significant microcracking in the case of NCM811. Overall, the results establish that the accelerated aging of NCM811 is related to the disintegration of secondary particles caused by intergranular fracture, which is driven by mechanical stress at the interfaces between the primary crystallites.}
}
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@misc{plotlytechnologiesincCollaborativeDataScience2015,
  title = {Collaborative Data Science},
  author = {{Plotly Technologies Inc}},
  year = {2015},
  address = {{Montr\'eal, QC (Canada)}}
}
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@article{Sata2002,
  title = {Pressure-Volume Equation of State of the High-Pressure {{B2}} Phase of {{NaCl}}},
  author = {Sata, Nagayoshi and Shen, Guoyin and Rivers, Mark and Sutton, Stephen},
  year = {2002},
  month = mar,
  journal = {Physical Review B},
  volume = {65},
  number = {10},
  pages = {104114},
  issn = {0163-1829},
  doi = {10.1103/PhysRevB.65.104114},
  urldate = {2012-02-29},
  file = {/Users/pczmjc1/Library/CloudStorage/OneDrive-TheUniversityofNottingham/Papers/Zotero/2002/Physical Review B/Sata et al_2002_Pressure-volume equation of state of the high-pressure B2 phase of NaCl.pdf}
}
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@article{virtanenSciPyFundamentalAlgorithms2020,
  title = {{{SciPy}} 1.0: Fundamental Algorithms for Scientific Computing in {{Python}}},
  shorttitle = {{{SciPy}} 1.0},
  author = {Virtanen, Pauli and Gommers, Ralf and Oliphant, Travis E. and Haberland, Matt and Reddy, Tyler and Cournapeau, David and Burovski, Evgeni and Peterson, Pearu and Weckesser, Warren and Bright, Jonathan and {van der Walt}, St{\'e}fan J. and Brett, Matthew and Wilson, Joshua and Millman, K. Jarrod and Mayorov, Nikolay and Nelson, Andrew R. J. and Jones, Eric and Kern, Robert and Larson, Eric and Carey, C. J. and Polat, {\.I}lhan and Feng, Yu and Moore, Eric W. and VanderPlas, Jake and Laxalde, Denis and Perktold, Josef and Cimrman, Robert and Henriksen, Ian and Quintero, E. A. and Harris, Charles R. and Archibald, Anne M. and Ribeiro, Ant{\^o}nio H. and Pedregosa, Fabian and {van Mulbregt}, Paul},
  year = {2020},
  month = mar,
  journal = {Nature Methods},
  volume = {17},
  number = {3},
  pages = {261--272},
  publisher = {{Nature Publishing Group}},
  issn = {1548-7105},
  doi = {10.1038/s41592-019-0686-2},
  urldate = {2023-04-01},
  abstract = {SciPy is an open-source scientific computing library for the Python programming language. Since its initial release in 2001, SciPy has become a de facto standard for leveraging scientific algorithms in Python, with over 600 unique code contributors, thousands of dependent packages, over 100,000 dependent repositories and millions of downloads per year. In this work, we provide an overview of the capabilities and development practices of SciPy 1.0 and highlight some recent technical developments.},
  copyright = {2020 The Author(s)},
  langid = {english},
  keywords = {Biophysical chemistry,Computational biology and bioinformatics,Technology},
  file = {/Users/pczmjc1/Zotero/storage/YK52IXWH/Virtanen et al. - 2020 - SciPy 1.0 fundamental algorithms for scientific c.pdf}
}
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