Merge branch 'main' into dev

Author: Jon Drobny

README.md

@@ -30,6 +30,7 @@ Selected citations of RustBCA as of 5/24/23:
 * [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)
 * [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)
 * [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)
+* [Multi-physics modeling of tungsten collector probe samples during the WEST C4 He campaign](https://doi.org.10.1088/1741-4326/ad6c5b), A. Lasa et al. (2024)
 
 ## Getting started
 
@@ -278,11 +279,8 @@ Additionally, `RustBCA` accepts an input file type (one of: `0D`, `1D`, `2D`, `T
 ```bash
 ./RustBCA 0D /path/to/input.toml
 ```
-
-For further details, have a look at
-[Usage](https://github.com/lcpp-org/RustBCA/wiki/Usage,-Input-File,-and-Output-Files)
-on the `RustBCA` [Wiki] for usage instructions.
-Also have a look at the examples on the [Wiki] for writing `.toml` input files.
+**Warning: RustBCA defaults to the 2D triangular mesh input mode.** For more details, see [Input Files](https://github.com/lcpp-org/RustBCA/wiki/Standalone-Code:-Input-File).
+Also have a look at the examples on the [Wiki] to see some examples of RustBCA input files.
 
 [BCA]: https://en.wikipedia.org/wiki/Binary_collision_approximation
 [HDF5]: https://en.wikipedia.org/wiki/Hierarchical_Data_Format

scripts/materials.py

@@ -5,8 +5,8 @@
     'm': 47.867,
     'Es': 4.84,
     'Ec': 3.5,
-    'Eb': 3.,
-    'Q': 0.58,
+    'Eb': 0.,
+    'Q': 0.54,
     'n': 5.67e28,
     'W': 2.57,
     's': 2.5
@@ -15,23 +15,26 @@
 carbon = {
     'symbol': 'C',
     'name': 'carbon',
-    'Z': 6,
+    'Z': 6.0,
     'm': 12.011,
     'n': 1.1331E29,
     'Es': 7.37,
     'Ec': 1.0,
-    'Eb': 3.0,
+    'Eb': 0.0,
+    'Q': 1.70,
+    'W': 1.84,
+    's': 2.5
 }
 
 chromium = {
  'symbol': 'Cr',
  'name': 'chromium',
- 'Z': 24,
+ 'Z': 24.0,
  'm': 51.9961,
  'Es': 4.10,
  'Ed': 28.0,
  'Ec': 3.0,
- 'Eb': 3.0,
+ 'Eb': 0.0,
  'n': 8.327E28
 }
 
@@ -129,10 +132,10 @@
     'Z': 5.0,
     'm': 10.811,
     'n': 1.309E29,
-    'Es': 5.76,
+    'Es': 5.77,
     'Eb': 0.,
     'Ec': 5.,
-    'Q': 4.6,
+    'Q': 2.62,
     'W': 4.39,
     's': 2.5
 }
@@ -197,9 +200,9 @@
     'name': 'oxygen',
     'Z': 8.0,
     'm': 15.9994,
-    'Eb': 2.58,
+    'Eb': 2.58, # Old SDTrimSP value
     'Ec': 2.0,
-    'Es': 2.58,
+    'Es': 2.58, 
     'n': 4.291E28
 }
 
@@ -221,7 +224,7 @@
     'Z': 70.0,
     'm': 173.04,
     'n': 2.424E28,
-    'Eb': 1.58,
+    'Eb': 1.58, # Old SDTrimSP value
     'Es': 1.58,
     'Ec': 1.0,
     'Q': 1.0
@@ -233,7 +236,7 @@
     'Z': 29.0,
     'm': 63.546,
     'n': 8.491E28,
-    'Es': (4.65 + 4.26 + 4.62)/3., #Eckstein (1991) p. 80
+    'Es': (4.65 + 4.26 + 4.62)/3., # Average of Eckstein (1991) p. 80
     'Eb': 0.0,
     'Ec': 3.0,
     'Q': 1.30,
@@ -247,10 +250,10 @@
     'Z': 74.0,
     'm': 183.84,
     'n': 6.306E28,
-    'Es': 8.79,
+    'Es': 8.9,
     'Eb': 0.,
     'Ec': 3.0,
-    'Q': 1.10,
+    'Q': 0.72,
     'W': 2.14,
     's': 2.8
 }
@@ -262,7 +265,7 @@
     'm': 196.97,
     'n': 5.901E28,
     'Es': 3.79,
-    'Eb': 3.,
+    'Eb': 0.,
     'Ec': 3.79,
     'Q': 1.04,
 }
@@ -296,3 +299,34 @@
     'Ec': 1.0,
     'Es': 0.
 }
+
+tritium = {
+    'symbol': 'T',
+    'name': 'tritium',
+    'Z': 1.0,
+    'm': 3.0,
+    'Ec': 0.1,
+    'Es': 1.5,
+}
+
+iron = {
+    'symbol': 'Fe',
+    'name': 'iron',
+    'Z': 26.0,
+    'm': 55.845,
+    'Q': 0.75,
+    'W': 1.20,
+    's': 2.5,
+    'Es': 4.28,
+}
+
+molybdenum = {
+    'symbol': 'Mo',
+    'name': 'molybdenum',
+    'Z': 42.0,
+    'm': 95.95,
+    'Q': 0.85,
+    'W': 2.39,
+    's': 2.8,
+    'Es': 6.82,
+}