Underlying data for: The Fe addition as an effective treatment for improving the radiation resistance of fcc NixFe1-x single-crystal alloys

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.”本数据集包含5个文件夹（TEM、SRIM、纳米压痕、MC/MD模拟以及RBS/C_MSDA），内含某特定研究方法的原始测试结果。 → 透射电子显微镜（Transmission Electron Microscopy, TEM） TEM文件夹下包含2个子文件夹，分别命名为“2e14 (0.5 dpa)”与“1e15 (12 dpa)”。每个子文件夹内均包含8张原始图像，用于复现论文中的图7与图8。具体说明如下： 图7 A）辐照剂量为2×10¹⁴ ions/cm²的Ni、Ni₀.₇₇Fe₀.₂₃、Ni₀.₆₂Fe₀.₃₈及Ni₀.₃₈Fe₀.₆₂的截面TEM图像，并与SRIM计算结果对比。B）辐照剂量为4×10¹⁵ ions/cm²的Ni、Ni₀.₇₇Fe₀.₂₃、Ni₀.₆₂Fe₀.₃₈及Ni₀.₃₈Fe₀.₆₂的明场TEM图像。其中红色箭头代表位错环，绿色代表缺陷团簇，黄色代表层错四面体（Stacking Fault Tetrahedron, SFT）。 图8 A）辐照剂量为4×10¹⁵ ions/cm²的Ni、Ni₀.₇₇Fe₀.₂₃、Ni₀.₆₂Fe₀.₃₈及Ni₀.₃₈Fe₀.₆₂的截面TEM图像，并与SRIM计算结果对比。B）辐照剂量为4×10¹⁵ ions/cm²的Ni、Ni₀.₇₇Fe₀.₂₃、Ni₀.₆₂Fe₀.₃₈及Ni₀.₃₈Fe₀.₆₂的明场TEM图像。其中红色箭头代表位错环，蓝色代表位错线，绿色代表缺陷团簇，黄色代表层错四面体（SFT）。 若需复现图9与图10，需使用倍率为500k的拍摄图像（已随文件提供），并遵循论文中的说明： “此外，为更深入理解不同成分体系的缺陷构型，我们对图9B中的缺陷密度进行了计算。计算基于损伤峰值区域（最高倍率500k）拍摄的TEM图像完成。本次测量仅在损伤峰值区域内测定了薄片厚度。缺陷密度通过统计晶体材料单位体积内的缺陷尺寸计算得到（基于与图8A中平均缺陷尺寸计算所用的同一图像）。” 薄片厚度参数如下： | 材料 | 0.5 dpa | 12 dpa | |------------|--------|--------| | Ni | 54 | 117 | | Ni₀.₆₂Fe₀.₃₈ | 56 | 119 | | Ni₀.₃₈Fe₀.₆₂ | 82 | 83 | 所有受试材料的表面积为1.08138×10⁻¹³ m²。 → SRIM（离子在物质中的阻止范围与射程，Stopping and Range of Ions in Matter, SRIM） SRIM文件夹下包含2个子文件夹，分别命名为“Ni”与“NiFe62”。每个子文件夹内均包含3个.txt格式文件（RANGE.txt、VACANCY.txt与NOVAC.txt），用于复现论文中的图1。 “通过SRIM程序的全碰撞级联模式，可预测所有元素的对应原子位移损伤（displacement per atom, dpa）分布曲线。根据文献[28,29]的建议，dpa通过以下公式计算： $$ ext{dpa} = frac{ ext{fluence (ions/cm}^2 ext{)} imes ext{total vacancies/A-ion} imes 10^8}{ ext{atomic density (atoms/cm}^3 ext{)}} ag{1}$$” “离子分布可通过RANGE.txt文件估算得到。我们假设所有元素的位移能阈值均为40 eV，结合VACANCY.txt与NOVAC.txt两个文件计算得到对应的dpa分布曲线。dpa分布曲线为VACANCY.txt中Ni离子的“Knock-Ons”（反冲原子）列与靶元素的“Vacancies”（空位）列（对于NixFe1−x合金，即为Ni空位与Fe空位的总和）的空位浓度之和，再加上NOVAC.txt中的替换碰撞贡献[31]。” → 纳米压痕（Nanoindentation） 纳米压痕文件夹下包含4个子文件夹，分别为“图5A——初始多循环测试”“图5B——硬度随辐照剂量变化”“图5C——0.1 dpa损伤下的载荷-位移曲线”“图5D——12 dpa损伤下的载荷-位移曲线”，可分别复现论文中的图5A、5B、5C与5D。 在“图5A——初始多循环测试”文件夹内，包含复现图5A所需的全部数据Excel文件。在“图5B——硬度随辐照剂量变化”文件夹内，包含复现图5B所需的全部数据Excel文件，该Excel文件内设有“Ni”“NiFe12”“NiFe23”“NiFe38”“NiFe62”标签页，分别存储对应材料与辐照剂量下的测试数据。硬度值通过多循环模式（对应特定加载载荷）下得到的平均硬度求和得到。 在“图5C——0.1 dpa损伤下的载荷-位移曲线”文件夹内，包含5个.txt格式文件，用于复现0.1 dpa损伤水平下的各载荷-位移曲线，分别为“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”。 在“图5D——12 dpa损伤下的载荷-位移曲线”文件夹内，包含5个.txt格式文件，用于复现12 dpa损伤水平下的各载荷-位移曲线，分别为“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模拟（蒙特卡洛/分子动力学模拟，Monte Carlo/Molecular Dynamics, MC/MD） MC/MD模拟文件夹下包含2个子文件夹，分别为“图6a”与“图6b”。 在“图6a”子文件夹内，包含4个.txt格式文件，用于复现图6a，分别为“Ni38Fe62-swaps-energy.txt”“Ni62Fe38-swaps-energy.txt”“Ni77Fe23-swaps-energy.txt”“Ni88Fe12-swaps-energy.txt”。 在“图6b”子文件夹内，包含4个.txt格式文件，用于复现图6b，分别为“Ni38Fe62-swaps-l12.txt”“Ni62Fe38-swaps-l12.txt”“Ni77Fe23-swaps-l12.txt”“Ni88Fe12-swaps-l12.txt”。 此外，在MC/MD模拟主文件夹内还包含4个视频文件，分别为“Ni38Fe62”“Ni62Fe38”“Ni77Fe23”“Ni88Fe12”，用于展示混合MC-MD模拟过程中的纳米析出行为。 → RBS/C_MSDA（背散射光谱/多步损伤累积分析，Rutherford Backscattering Spectroscopy/Multi-Step Damage Accumulation, RBS/C_MSDA） RBS/C, MSDA文件夹内包含1个原始.opj格式文件“NiFe_implanted_Ni_2e14-2e15_rbs_1.62He_165degr”，其中存储了所有实验获得的背散射光谱。 “针对不同辐照剂量下的纯Ni与NixFe1−x合金，我们采用波兰国家核研究中心（NCBJ）开发的蒙特卡洛McChasy程序对其光谱进行了模拟[30,32]。背散射粒子的能量可直接对应于发生近距离散射事件的深度。体散射来源于被原子列偏转并穿越至另一列后发生近距离散射事件的粒子。为揭示受试合金的损伤动力学过程，我们采用多步损伤累积（Multi-Step Damage Accumulation, MSDA）分析方法进行了研究[33,34]。该模型基于如下假设：损伤累积通过由现有晶体结构失稳引发的一系列结构转变实现。” “MSDA图中的数据点对应辐照材料中形成的扩展缺陷的最大值。实线为基于MSDA方程拟合得到的曲线[30,33,34]： $$f_d = sum_{i=1}^{n} (f_{d,i}^{ ext{sat}} - f_{d,i-1}^{ ext{sat}}) Gleft[1 - expleft(sigma_i (Phi - Phi_{i-1}) ight) ight]$$ 其中： $sigma_i$ —— 对应类型缺陷的形成截面 $f_{d,i}^{ ext{sat}}$ —— 第i类缺陷的饱和损伤水平 $Phi_i$ —— 触发第i类缺陷形成的辐照剂量阈值” “感谢波兰国家科学中心通过PRELUDIUM 21项目（项目编号：2022/45/N/ST5/02980）提供的经费支持。