EosFit
EosFit is a software suite for calculations involving both thermal expansion and equations of state.

The previous version, EosFit v5.2, was developed more than 10 years ago. The current version is EosFit7, which now includes five major components:

EosFit7c: a console program that runs under Windows, Mac-OSX and Linux to manipulate EoS data, fit equations of state and thermal expansion, and to perform EoS calculations, but without graphics.

EosFit7 GUI: a full-GUI program that runs under Windows, Mac-OSX and Linux. It provides all of the tools needed to visualise and analyse the variations of unit-cell parameter and volume data with pressure and/or temperature.

EosFit7 calculator: a GUI to do simple P-V-T calculations for Eos. See the EoS Utilities page.

EosFit7-Pinc: a GUI to do host-inclusion calculations with non-linear elasticity (i.e. proper EoS). See the EoS Utilities page.

cfml_eos: a validated set of Fortran modules that can be ‘used’ (in the Fortran sense) to easily write programs that can read, manipulate and fit EoS data, and perform related calculations for EoS. It was used to write EosFit7-GUI and EosFit-7c. It is available from the CrysFML website.


  • EosFit7 installation packages contain both the console and the GUI programs. Scroll down this page to find the download links and installation instructions!

  • EosFit7-Pinc must be installed seperately. See the EoS Utilities page.

  • EosFit7 available for Mac, Linux and Windows.


The EosFit7 suite of programs was originally developed with the support of ERC grant 307322, project INDIMEDEA to Fabrizio Nestola. Current development is also supported by the SIR project Mile-DeeP of Matteo Alvaro in Pavia, and Programa de Redes de Excelencia 2015 MAT2015-71070-REDC to Javier Gonzalez-Platas of the Universidad de La Laguna, Tenerife, Spain.

Want to learn more about using EosFit? Come to an EosFit workshop or lecture. Details of planned events are on the teaching page.

EosFit7c



EosFit7c is our research and development platform. It has all of the latest algorithms and utilities for manipulating EoS and EoS data. If the EosFit7-GUI cannot do the calculations you need, look at this program.

Latest update: June-2017
New features in this version:
  • APL pressure equation of state.
  • Mie-Gruneisen-Debye thermal-pressure EoS.
  • Hellfrich-Connolly model for P-T cross terms.

  • Density calculation at P,T.
  • Import of PVT from tables.


EosFit7 GUI



EosFit7 GUI provides:

  • Full graphics support to plot P-V, K-P, K-V, f-F, covariance etc etc.

  • Handling of multiple sub-sets of data. This allows you to easily handle data from phase transitions (see picture), and P-V-T data.

  • Handles and displays several EoS simultaneously....great for teaching EoS theory!!

  • Handles and displays all unit-cell fits simultaneously.

Latest update: June-2017
New features in this version:
  • Supports APL, MGD and Hellfrich-Connolly EoS.
  • More options for hkl/UVW plots.
  • Bug fixes in graphics management.


cfml_eos

The CrysFML subroutine library, which includes the EoS module used to write the EosFit7 programs, is described at www.ill.eu/other_sites/fullprof/php/programs.html.

It can be downloaded from https://forge.epn-campus.eu/projects/crysfml. The download includes full help documentation for the cfml_eos module.

EosFit7 Downloads
  • If you have a previous version of EosFit, we recommend that you uninstall it before installing the new version.
  • Choose and download the installation package for your system from the following list.
  • Follow the instructions to do the installation on your computer.
Windows
Vista, 7, 8.1 and 10
  • Download a self-installer and run it. This will install the programs, example files, the chm help utility, and desktop short-cuts. Installation may reboot your computer.
  • Start the programs and help system from the short-cuts on your desktop.

Mac-OSX
  • EosFit7 can be installed on OS versions higher than 10.9 on 64bit machines. More details about 32/64 bit Macs here.
  • Important: Depending on your security settings you may need to enable installation from unauthorized developers to allow installation of the software.
  • Download a self-installer installer and run it. This will install the program, example files, the help utility, and short-cuts in the application folder. Installation will reboot your computer.
  • To run EosFit7 on a Mac additional software is required. Check if you have v2.7.11 of the XQuartz software installed in your computer. If not, you can download it free of charge from www.xquartz.org and install it following the instructions on the menu. EosFit works with 2.7.11 of XQuartz and may not work with older versions.
  • Start the EosFit7 programs and help system from the short-cuts in the application folder or launchpad.

  • In the latest version of Sierra (10.12.5) the help system cannot be opened directly from EosFit-GUI because of a bug in the graphics library. The help file can be found at: Applications > EosFit7 > html > Eosfit7.html

Linux
  • EosFit7 can be installed on any Linux system (32 or 64bits). Choose the correct installer for your system:
  • Download 32-bit version and un-pack it (tar -xzvf EoSFit7_Installer_Linux32.tar.gz).
  • Download 64-bit version and un-pack it (tar -xzvf EoSFit7_Installer_Linux64.tar.gz).
  • Execute the eosfit_setup program to install the EosFit programs.
  • Start the programs and help system directly from the program or program folder.


If you download and use any of the EosFit programs, please register with us by e-mail. If you use them, please support further developments by referencing the appropriate methodology papers.




Methodology references
  • EosFit-7c: Angel RJ, Gonzalez-Platas J, Alvaro M (2014) EosFit-7c and a Fortran module (library) for equation of state calculations. Zeitschrift für Kristallographie, 229, 405-419.
    A reprint is also available as a pdf file, Copyright © De Gruyter.

  • EosFit GUI: Gonzalez-Platas J, Alvaro M, Nestola F, Angel RJ (2016) EosFit7-GUI: A new GUI tool for equation of state calculations, analyses. and teaching. Journal of Applied Crystallography, 49, 1377-1382.
    A reprint is also available as a pdf file

  • Fitting of elastic moduli: Milani S, Angel RJ, Scandolo L, Mazzucchelli ML, Boffa-Ballaran T, Klemme S, Domeneghetti MC, Miletich R, Scheidl KS, Alvaro M, Derzsi M, Tokar K, Nestola F (2017) Elastic behaviour of grossular garnet at high pressures and temperatures. American Mineralogist, 102, 851-859.

  • Isothermal and MGD EoS: Angel RJ, Alvaro M, Nestola F (2017) 40 years of mineral elasticity: a critical review and a new parameterisation of Equations of State for mantle olivines and diamond inclusions. Physics and Chemistry of Minerals, in press.

  • Host-inclusion elasticity: Angel RJ, Mazzucchelli ML, Alvaro M, Nimis P, Nestola F (2014) Geobarometry from host-inclusion systems: the role of elastic relaxation. American Mineralogist, 99, 2146-2149.

  • EosFit-Pinc: Angel RJ, Mazzucchelli ML, Alvaro M, Nestola F (2017) EosFit-Pinc: A simple GUI for host-inclusion elastic thermobarometry. American Mineralogist, in press.


Some Applications of EosFit

Molecular materials
  • Allan DR, Bailey D, Bird N, Blake AJ, Champness NR, Huang D, Keane CP, McMaster J, Prior TJ, Tidey JP, Schroeder M (2014) High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes. Acta Crystallographica B, 70, 469-486. link
  • Budd LE, Ibberson RM, Marshall WG, Parsons S (2015) The effect of temperature and pressure on the crystal structure of piperidine. Chemistry Central Journal, 9, 18. link
  • Madsen SR, Overgaard J, Stalkeb D, Iversen BB (2015) High-pressure single crystal X-ray diffraction study of the linear metal chain compound Co3(dpa)4Br2·CH2Cl2 Dalton Transactions, 44, 9038-9043 link
  • Marshall WG, Urquhart AJ, Oswald IDH (2015) Investigation of methacrylic acid at high pressure using neutron diffraction. Journal of Physical Chemistry B, 119, 12147-12154. link
  • Spencer EC, Soghomonian V, Ross NL (2015) Gallium arsenate dihydrate under pressure: elastic properties, compression mechanism, and hydrogen bonding. Inorganic Chemistry, 54, 7548-7554. link

Physics and Materials Science
  • Bull CL, Playford HY, Knight KS, Marshall WG, Stenning GBG, Smith RI, Hart Z (2015) New insights into the phase diagram of a magnetic perovskite, LaCo1/3Mn2/3O3. Journal of Physics Condensed Matter, 27, 165401. link
  • Errandonea D, Muñoz A, Gonzalez-Platas J (2014) Comment on "High-pressure x-ray diffraction study of YBO3/Eu3+, GdBO3, and EuBO3: Pressure-induced amorphization in GdBO3" [J. Appl. Phys. 115, 043507 (2014)] Journal of Applied Physics, 115, 216101. link
  • Lobanov SS, Zhu Q, Holtgrewe N, Prescher C, Prakapenka VB, Oganov AR, Goncharov AF (2015) Stable magnesium peroxide at high pressure. Nature Scientifc Reports, 5, 13582. link
  • Schaeffer AM, Cai W, Olejnik E, Molaison JJ, Sinogeikin S, dos Santos AM, Deemyad S (2015) Boundaries for martensitic transition of 7Li under pressure. Nature Communications. link

Minerals
  • Alvaro M, Nestola F, Ross NL, Domeneghetti MC, Reznitsky L (2014) High-pressure behavior of thiospinel CuCr2S4. American Mineralogist 99, 908-913. link
  • Friedrich A, Winkler B, Morgenroth W, Ruiz-Fuertes J, Koch-Muller M, Rhede D, Milman V (2014) Pressure-induced spin collapse of octahedrally coordinated Fe3+ in Ca3Fe2[SiO4]3 from experiment and theory. Phyiscal Review B, 90, 094105. link
  • Lotti P, Gatta GD, Merlini M, Liermann HP (2015) High-pressure behavior of synthetic mordenite-Na: an in situ single-crystal synchrotron X-ray diffraction study. Zeitschrift fuer Kristallographie, 230, 201-211. link
  • Pippinger T, Miletich R, Merlini M, Lotti P, Schouwink P, Yagi T, Crichton WA, Hanfland M (2015) Puzzling calcite-III dimorphism: crystallography, high-pressure behavior, and pathway of single-crystal transitions. Phyiscs and Chemistry of Minerals, 42, 29-43. link