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Copy file name to clipboardExpand all lines: README.md
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@@ -13,8 +13,9 @@ between an energetic ion and a target material. This includes reflection,
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implantation, and transmission of the incident ion, as well as sputtering
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and displacement damage of the target. Generally, [BCA] codes can be
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valid for incident ion energies between approximately ~1 eV/nucleon
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to <1 GeV/nucleon. Improvements to RustBCA have been shown to expand the
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regime of validity for some quantities even lower than 1 eV/nucleon.
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to <1 GeV/nucleon. Improvements to RustBCA have expanded the regime
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of validity for some quantities, such as reflection coefficients, below
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1 eV/nucleon.
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Check out the `RustBCA`[Wiki] for detailed information, installation
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instructions, use cases, examples, and more. See the RustBCA paper at the
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*[hPIC2: A hardware-accelerated, hybrid particle-in-cell code for dynamic plasma-material interactions](https://doi.org/10.1016/j.cpc.2022.108569), LT Meredith et al. (2023)
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*[Global sensitivity analysis of a coupled multiphysics model to predict surface evolution in fusion plasma–surface interactions](https://doi.org/10.1016/j.commatsci.2023.112229), P. Robbe et al. (2023)
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*[Modeling the effect of nitrogen recycling on the erosion and leakage of tungsten impurities from the SAS-VW divertor in DIII-D during nitrogen gas injection](https://doi.org/10.1016/j.nme.2022.101254), MS Parsons et al. (2023)
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*[Enabling attractive-repulsive potentials in binary-collision-approximation monte-carlo codes for ion-surface interactions](https://doi.org/10.1088/2053-1591/ad1262), J Drobny and D Curreli (2023)
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## Getting started
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@@ -116,8 +118,8 @@ The following features are implemented in `RustBCA`:
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* the Kr-C, ZBL, Lenz-Jensen, and Moliere universal, screened-Coulomb potentials.
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* the Lennard-Jones 12-6 and Morse attractive-repulsive potentials.
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* Solving the distance-of-closest-approach problem is achieved using:
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* the Newton-Raphson method for simple root-finding,
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* or, for attractive-repulsive potentials, an Adaptive Chebyshev Proxy Rootfinder with Automatic Subdivision algorithm and a Polynomial root-finding algorithm are provided through the [rcpr] crate.
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* the Newton-Raphson method for purely repulsive potentials,
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* or, for attractive-repulsive potentials, an Adaptive Chebyshev Proxy Rootfinder with Automatic Subdivision algorithm and a polynomial root-finding algorithm are provided through [rcpr].
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* Multiple interaction potentials can be used in a single simulation for any number of potentials/species.
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* For example, the He-W interaction can be specified using a Lennard-Jones 12-6 potential, while the W-W interaction can be defined using a Kr-C potential.
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* The scattering integral can be calculated using:
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#### Optional Dependencies
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*[HDF5] libraries
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*[rcpr], a CPR and polynomial rootfinder, required for using attractive-repulsive interaction potentials such as Lennard-Jones or Morse. It may require additional software (see below).
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*[rcpr], a CPR and polynomial rootfinder, required for using attractive-repulsive interaction potentials such as Lennard-Jones or Morse.
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* For manipulating input files and running associated scripts, the following are required:
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*[Python] 3.6+
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* The [Python] libraries: `numpy`, `matplotlib`, `toml` (must build from source), `shapely`, and `scipy`.
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