diff --git a/docs/source/index.rst b/docs/source/index.rst index 2dce4b3..ee0601d 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -47,6 +47,7 @@ publication inputfile examples + research calphy faqs prologue/extending diff --git a/docs/source/inputfile.md b/docs/source/inputfile.md index aa5d01d..af80be9 100644 --- a/docs/source/inputfile.md +++ b/docs/source/inputfile.md @@ -546,6 +546,59 @@ folder_prefix: set1 Prefix string to be added to folder names for calculation. Folders for calculations in calphy are named as `mode-lattice-temperature-pressure`. Therefore, if more than one calculation is run with the same parameters, they will be overwritten. To prevent this, `folder_prefix` can be used. If `folder_prefix` is provided, the folders will be named as `folder_prefix-mode-lattice-temperature-pressure`. + +--- + +(script_mode)= +#### `script_mode` + +_type_: bool \ +_default_: False \ +_example_: +``` +script_mode: False +``` + +If True, a LAMMPS executable script is written and executed instead of the library interface of LAMMPS. +Works only with `reference_phase: solid`, and `mode: fe`. +Needs specification of [`lammps_executable`](lammps_executable) and [`mpi_executable`](mpi_executable). + + +--- + +(lammps_executable)= +#### `lammps_executable` + +_type_: string \ +_default_: None \ +_example_: +``` +lammps_executable: lmp_mpi +``` + +LAMMPS executable to run the calculations with. +Works only with `reference_phase: solid`, and `mode: fe`. +Works only if [`script_mode`](script_mode) is `True`. + + + +--- + +(mpi_executable)= +#### `mpi_executable` + +_type_: string \ +_default_: None \ +_example_: +``` +mpi_executable: mpiexec +``` + +MPI executable to run the LAMMPS with. +Works only with `reference_phase: solid`, and `mode: fe`. +Works only if [`script_mode`](script_mode) is `True`. + + --- --- diff --git a/docs/source/research.md b/docs/source/research.md new file mode 100644 index 0000000..f54b75a --- /dev/null +++ b/docs/source/research.md @@ -0,0 +1,16 @@ +# Research using `calphy` + +The following research works employed `calphy`: + +| Year | Material system | Calculation | Interatomic Potential | Publication | +|------ |----------------- |--------------------- |----------------------- |------------- | +| 2024 | MgAl, MgCa, AlCa | phase diagram | MTP | [Poul et. al.](https://www.researchsquare.com/article/rs-4732459/v1) | +| 2024 | Mo, Si, Mo$_3$Si, Mo$_5$Si$_3$, MoSi$_2$ | melting temperature | ACE | [Lenchuk et. al.](https://doi.org/10.1002/adem.202302043) | +| 2024 | AlLi | phase diagram | EAM, HDNNP, ACE | [Menon et. al.](https://arxiv.org/abs/2403.05724) | +| 2024 | CuZr | phase diagram | ACE | [Leimeroth et. al.](https://doi.org/10.1103/PhysRevMaterials.8.043602) | +| 2024 | SiO | phase diagram | ACE | [Erhard et. al.](https://doi.org/10.1038/s41467-024-45840-9) | +| 2023 | Mg | phase diagram | ACE | [Ibrahim et. al.](https://doi.org/10.1103/PhysRevMaterials.7.113801) | +| 2022 | ZnO | free energies | ML | [Goniakowski et. al.](https://doi.org/10.1021/acs.jpcc.2c06341) | +| 2019 | Ti, Si | phase diagram | EAM, SW | [Menon et. al.](https://doi.org/10.1103/PhysRevMaterials.5.103801) | + +Missing works? Reach out to [us](mailto:s.menon@mpie.de). \ No newline at end of file