DOI: 10.5281/zenodo.10812586
title: Underlying data for: The Fe addition as an effective treatment for improving the radiation resistance of fcc NixFe1-x single-crystal alloys

description: The set contains 5 folders (TEM, SRIM, Nanoindentation, MC/MD simulations and RBSc_MSDA) containing raw test results for a specific method.

→ TEM

In TEM folder there are 2 sub-folders named “2e14 (0.5 dpa)” and “1e15 (12 dpa). In each sub-folder there are 8 original images that make up Figure 7 and Figure 8 in the paper. Below please find the description:

Fig.7. A) Cross-sectional TEM images of the Ni, Ni0.77Fe0.23, Ni0.62Fe0.38 and Ni0.38Fe0.62 irradiated with a fluence of 2×1014 ions/cm2 compared with SRIM calculations. B) Bright-field images of Ni, Ni0.77Fe0.23, Ni0.62Fe0.38 and Ni0.38Fe0.62 irradiated with a fluence of 4×1015 ions/cm2. The red arrow indicates dislocation loops, green – defect clusters and yellow – SFT.

Fig.8. A) Cross-sectional TEM images of the Ni, Ni0.77Fe0.23, Ni0.62Fe0.38 and Ni0.38Fe0.62 irradiated with a fluence of 4×1015 ions/cm2 compared with SRIM calculations. B) Bright-field images of Ni, Ni0.77Fe0.23, Ni0.62Fe0.38 and Ni0.38Fe0.62 irradiated with a fluence of 4×1015 ions/cm2. The red arrow indicates dislocation loops, blue – dislocation lines, green – defect clusters and yellow – SFT.

 

To be able to reproduce Fig.9 and Fig.10 one needs images taken at 500k (attached in the files) and follow the instruction given in the article:
“Moreover, in Fig.9 B defect densities have been calculated to better understand the defect configuration for various compositions. Calculations were made based on the TEM images taken at the peak damaged region (at the highest magnification of 500k). For this measurement, lamellae thickness was also measured at the peak damage region only. The densities were calculated by counting the defect sizes in a unit volume of crystalline material (based on the same image where an average defect size was calculated and presented in Fig.8 A).”

The lamella size was as follows:




 
0.5 dpa
12 dpa


 
Lamella thickness


Ni
54
117


Ni0.62Fe0.38
56
119


Ni0.38Fe0.62
82
83




Surface area for all the materials [m2] - 1,08138E-13

 

→ SRIM

In SRIM folder there are two subfolders named: “Ni” NiFe62”. In each folder there are 3 .txt files (RANGE.txt file, VACANCY.txt and NOVAC.txt) that makes up the Fig. 1 in the paper.

“The corresponding displacement per atom (dpa) profiles were predicted by the SRIM code for all elements using the full cascade mode. The dpa has been calculated based on the following equation according to recommendations of [28,29]:

 

dpa = [fluence (ions/cm2) × total vacancies/A-ion × 108] /atomic density (atoms/cm3)         (1)

“

“The ion distribution was estimated from the RANGE.txt file. The corresponding dpa profiles were calculated using two files, VACANCY.txt and NOVAC.txt, under an assumed displacement energy threshold of 40 eV for all elements. The dpa profile is the sum of the vacancy concentrations using the column of “Knock-Ons” for Ni ions and the columns of “Vacancies” from target elements (the sum of Ni vacancies and Fe vacancies in the case of NixFe1−x) in VACANCY.txt, together with the replacement collisions in NOVAC.txt. [31].”

 

→ Nanoindentation

In “Nanoindentation” folder there are four subfolders (“Fig.5 A – virgin multicycle”, “Fig.5 B – hardness versus fluence”, “Fig.5 C – LD curve 0.1 dpa”,” Fig.5 D – LD curve 12 dpa”), which appropriately reproduces the figures 5A, B, C and D. In folder “Fig.5 A – virgin multicycle” there is an excel file with all the data needed to reproduce Fig. 5 A. In folder “Fig.5 B – hardness versus fluence” there is an excel file with all the data needed to reproduce Fig. 5 B. There are bookmarks in excel “Ni”, “NiFe12”,”NiFe23”, “NiFe38”, “NiFe62”, where are the data obtained for each material and each fluence. Hardness value is obtained as sum of an average hardness obtained in the multicycle mode (at each particular load). In folder “Fig.5 C – LD curve 0.1 dpa” there are five .txt files needed to reproduce each of Load-Displacement curve at the damage level of 0,1 dpa (“LD Ni 0,1 dpa.txt”,  “LD NiFe12 0,1 dpa.txt”, “LD NiFe23 0,1 dpa.txt”, “LD NiFe38 0,1 dpa.txt”, “LD NiFe62 0,1 dpa.txt”). In folder, ”Fig.5 D – LD curve 12 dpa” there are five .txt files needed to reproduce each of Load-Displacement curve at the damage level of 12 dpa (“LD Ni 12 dpa.txt”,  “LD NiFe12 12 dpa.txt”, “LD NiFe23 12 dpa.txt”, “LD NiFe38 12 dpa.txt”, “LD NiFe62 12 dpa.txt”).

→ MC/MD Simulations

In “MC/MD Simulations” folder there are two subfolders: “Fig. 6a” and “Fig. 6b”. In subfolder “Fig. 6a” there are 4 .txt files which make up Fig. 6a – “Ni38Fe62-swaps-energy.txt”, “Ni62Fe38-swaps-energy.txt”, “Ni77Fe23-swaps-energy.txt”, “Ni88Fe12-swaps-energy”. In subfolder “Fig. 6b” there are 4 .txt files which make up Fig. 6b – “Ni38Fe62-swaps-l12.txt”, “Ni62Fe38-swaps-l12.txt”, “Ni77Fe23-swaps-l12.txt”, “Ni88Fe12-swaps-l12.txt”. Moreover, in the main “MC/MD Simulations” folder one can find 4 movies (namely: “Ni38Fe62”, “Ni62Fe38”, “Ni77Fe23”, “Ni88Fe12“), which shows nanoprecipitation during hybrid MD-MC.

→ RBS/C_MSDA

In “RBS/C, MSDA” folder there is one origin .opj file “NiFe_implanted_Ni_2e14-2e15_rbs_1.62He_165degr”, in which one can find all the experimentally obtained spectra. “These spectra for pure Ni and NixFe1-x alloys irradiated with different fluences were simulated using the Monte Carlo McChasy code developed at the NCBJ [30,32]. The energy of the backscattered particle can be directly related to the depth at which the close encounter scattering event occurred. The bulk scattering arises from particles that have been deflected atomic rows and have crossed over to another row, where they undergo a close-encounter event. To reveal the damage kinetics for investigated alloys the Multi-Step Damage Accumulation (MSDA) analysis was performed [33,34]. This model is based on the equation assuming that the damage accumulation occurs through a series of structural transformations caused by the destabilization of the present crystal structure.”

“Points in the MSDA figure are corresponding to maximal values of extended defects formed in irradiated materials. Solid lines are the fits made following the MSDA equation [30,33,34]:

f_{d} = \sum_{i=1}^{n}(f_{d, i}^{sat} - f_{d, i-1}^{sat})G[1-exp(\sigma_{i}(\Phi  - \Phi_{i-1})))]

where:

\sigma_{i}   - cross-section for the formation of a given kind of defect

f_{d, i}^{sat}  - level of damage at saturation for i-th kind of defects

\Phi{i}   - fluence threshold for triggering the formation of i-th kind of defects “

 

 

 

“Financial support from the National Science Centre, Poland through the PRELUDIUM 21 program in the frame of grant no. 2022/45/N/ST5/02980 is gratefully acknowledged.”