EquationsOfStateOfSolids.jl

A Julia package for fitting the equation of state of solids, and more
Author MineralsCloud
Popularity
13 Stars
Updated Last
1 Year Ago
Started In
August 2020

EquationsOfStateOfSolids

Documentation Build Status Others
Stable Dev Build Status Build Status Build Status pipeline status Coverage GitHub license Code Style: Blue

The code is hosted on GitHub, with some continuous integration services to test its validity.

This repository is created and maintained by @singularitti. You are very welcome to contribute.

Package features

This package implements some equations of state (EOS) of solids which are useful in research. It currently includes:

  1. Murnaghan1st EOS
  2. Birch–Murnaghan EOS family:
    1. BirchMurnaghan2nd
    2. BirchMurnaghan3rd
    3. BirchMurnaghan4th
  3. Vinet EOS
  4. Poirier–Tarantola EOS family:
    1. PoirierTarantola2nd
    2. PoirierTarantola3rd

The formulae are referenced from Ref. 1.

This package also includes linear and nonlinear fitting methods, which are also referenced from Ref. 1.

  • Calculate the energy, pressure, and bulk modulus of an EquationOfStateOfSolid on a volume (an array of volumes).
  • Fit an EquationOfStateOfSolid on a series of E(V) data using the least-squares fitting method or a linear fitting method.
  • Find the corresponding volume of energy, or pressure, given an EquationOfStateOfSolid.
  • Handle unit conversion automatically in the above features.

The old EquationsOfState.jl package has been superseded by EquationsOfStateOfSolids.jl. So please just use EquationsOfStateOfSolids.jl.

Installation

The package can be installed with the Julia package manager. From the Julia REPL, type ] to enter the Pkg REPL mode and run:

pkg> add EquationsOfStateOfSolids

Or, equivalently, via the Pkg API:

julia> import Pkg; Pkg.add("EquationsOfStateOfSolids")

Documentation

  • STABLEdocumentation of the most recently tagged version.
  • DEVdocumentation of the in-development version.

Project status

The package is tested against, and being developed for, Julia 1.6 and above on Linux, macOS, and Windows.

Questions and contributions

Usage questions can be posted on our discussion page.

Contributions are very welcome, as are feature requests and suggestions. Please open an issue if you encounter any problems. The contributing page has a few guidelines that should be followed when opening pull requests and contributing code.

Star History

Star History Chart

References

  1. A. Otero-De-La-Roza, V. Luaña, Comput. Phys. Commun. 182, 1708–1720 (2011).
  2. R. J. Angel, M. Alvaro, J. Gonzalez-Platas, Zeitschrift Für Kristallographie - Cryst Mater. 229, 405–419 (2014).