Irradiation induced dislocation loop and its influence on the hardening behavior of Fe-Cr alloys by an Fe ion irradiation

Nano indentation analysis and transmission electron microscopy observation were performed to investigate a microstructural evolution and its influence on the hardening behavior in Fe-Cr alloys after an irradiation with 8 MeV Fe⁴⁺ ions at room temperature. Nano indentation analysis shows that an irradiation induced hardening is generated more considerably in the Fe-15Cr alloy than in the Fe-5Cr alloy by the ion irradiation. TEM observation reveals a significant population of the a₀<1 0 0> dislocation loops in the Fe-15Cr alloy and an agglomeration of the 1/2a₀<1 1 1> dislocation loops in the Fe-5Cr alloy. The results indicate that the a₀<1 0 0> dislocation loops will act as stronger obstacles to a dislocation motion than 1/2a₀<1 1 1> dislocation loops.     

Molecular dynamics simulation of helium-vacancy interaction in plutonium

The formation energies of small He_nV_m clusters (n and m denote the number of He atoms and vacancy, respectively) in Pu have been calculated with molecular dynamics (MD) simulations using the embedded atom method (EAM) potential, the Mores potential and the Lennard-Jones potential for describing the interactions of Pu-Pu, Pu-He and He-He, respectively. The binding energies of an interstitial He atom, an isolated vacancy and a self-interstitial Pu atom to a He_nV_m cluster are also obtained from the calculated formation energies of the clusters. All the binding energies mainly depend on the He-vacancy ratio (n/m) of clusters rather than the clusters size. With the increase of the n/m ratio, the binding energies of a He atom and a Pu atom to a He_nV_m cluster decrease with the ratio, and the binding energy of a vacancy to a He_nV_m cluster increases. He atoms act as a catalyst for the formation of He_nV_m clusters.     

Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations

Large-scale ab initio simulation methods have been employed to investigate the configurations and properties of defects in SiC. Atomic structures, formation energies and binding energies of small vacancy clusters have also been studied as a function of cluster size, and their relative stabilities are determined. The calculated formation energies of point defects are in good agreement with previously theoretical calculations. The results show that the di-vacancy cluster consists of two C vacancies located at the second nearest neighbor sites is stable up to 1300 K, while a di-vacancy with two Si vacancies is not stable and may dissociate at room temperature. In general, the formation energies of small vacancy clusters increase with size, but the formation energies for clusters with a Si vacancy and nC vacancies (V_Si-nV_C) are much smaller than those with a C vacancy and nSi vacancies (V_C-nV_Si). These results demonstrate that the V_Si-nV_C clusters are more stable than the V_C-nV_Si clusters in SiC, and provide possible nucleation sites for larger vacancy clusters or voids to grow. For these small vacancy clusters, the binding energy decreases with increasing cluster size, and ranges from 2.5 to 4.6 eV. These results indicate that the small vacancy clusters in SiC are stable at temperatures up to 1900 K, which is consistent with experimental observations.     

Damage creation in ion irradiated Si1−xGex/Si structures

Strained SiGe/Si structures have been proposed as substrates for fabrication of high speed metal oxide semiconductor transistors. However, influence of strain and/or presence of Ge atoms on damage creation during ion irradiation have not been explored to a significant extent. In this study, Rutherford backscattering spectrometry (RBS) was used to characterize Si_1−xGe_x/Si structures irradiated by 140 keV He⁺ ions at room temperature. When compared with pure Si, strained samples show enhanced damage accumulation as a function of He fluence. Channeling angular scans did not reveal any specific configuration of displacements. Possible mechanisms for enhanced damage in strained Si are discussed.     

Growth of silicon nitride films by bombarding amorphous silicon with N ions: MD simulation

In this study, the molecular dynamics simulation method was employed to investigate the growth of silicon nitride films by using N⁺ ions, with energies of 50, 100, 150 and 200 eV, to bombard an amorphous silicon surface at 300 K. After an initial period of N⁺ bombardment, saturation of the number of N atoms deposited on the surface is observed, which is in agreement with experiments. During subsequent steady state deposition, a balance between uptake of N by the surface and sputtering of previously deposited N is established. The Si(N_x) (x = 1-4) and N(Si_y) (y = 1-3) bond configurations in the grown films are analyzed.     

Atomistic simulations of the elastic properties of helium bubble embedded aluminum

The helium bubble has significant consequence to the mechanical properties of irradiated materials. The influence of embedded helium bubble to the elastic properties of aluminum has been investigated by molecular dynamics (MD) simulations. The interaction between aluminum atoms and the interaction between helium atoms are described by an embedded-atom-method (EAM) many-body potential and a pair potential, respectively. Another pair potential, which is parameterized based on ab initio calculation, is used to describe the interaction between aluminum and helium atoms, and its validation under pressure up to 10 GPa is reasonable demonstrated by the electron density calculation. For the composite system consisting of 62,500 aluminum atoms and one helium bubble with various diameters, its elastic constants are calculated properly by stress-strain relation rather than by energy-strain relation. The results show that elastic constants c₁₁, c₁₂ and c₄₄ decrease with increasing of the volume of the helium bubble, and remain almost invariable with the internal pressure of the helium bubble. The main reason is under high-pressure the helium is softer than aluminum, and the soft effect overwhelms the hard effect of internal pressure of helium bubble.     

Molecular dynamics simulation of interaction of H with vacancy in W

Molecular dynamics simulations were performed to investigate the interaction between H and vacancy in W using an analytical bond-order potential to describe the interactions between W-W, W-H and H-H. The most stable configuration for H in W is the tetrahedron interstitial site. We calculated the binding energies of an H and a vacancy to an H-vacancy cluster (H_nV_m) in W, respectively, where n and m ranged from 0 to 10. The binding energy was almost unchanged. The binding energy of a vacancy to H-vacancy cluster is about 0.4 eV, which is higher than the binding energy of an H to H-vacancy cluster. Vacancy is much easier to bond with H-vacancy cluster than H. And H is easier to stay in the tetrahedron interstitial site or octahedron interstitial site in bcc W.     

Interaction of helium-vacancy clusters with edge dislocations in α-Fe

Molecular static calculations were performed to evaluate the formation energies and binding energies of helium-vacancy (He-V) clusters in and near the core of an a/2<1 1 1>{1 1 0} edge dislocation in α-Fe with empirical potentials. The formation energies of these He-V clusters and their binding energies to the dislocation depend on the helium-to-vacancy ratio of the clusters. For the ratio equal to or larger than 1, the helium-vacancy clusters have negative binding energies on the compression side of the dislocation and strong positive binding energy on the tension side. However, for the ratio less than 1, the He-V clusters have positive binding energy on the both sides near the dislocation core. On the slip plane, the binding energies of the He-V clusters to the dislocation depend on not only the helium-to-vacancy ratio, but also the cluster size.     

Effects of edge dislocations on interstitial helium and helium cluster behavior in α-Fe

The properties of interstitial He in the vicinity of an edge dislocation were studied using molecular dynamics (MD) simulation. The distribution of the binding energy of a single interstitial He to the dislocation with and without a jog is calculated. The results show that the distribution of the binding energy is governed by the elastic interaction between the interstitial He and the dislocation. The interstitial He is strongly attracted to the dislocation in the tensile region of the dislocation. The jog acts as a stronger sink to absorb interstitial He. The binding energy to the jog is even larger than that of the dislocation. A small He cluster (composed of three interstitial He atoms) was trapped by the dislocation core in the form of a chain along the dislocation line. The dislocation changes the migration behavior of the He cluster, and provides a pipe for the small cluster to exhibit one-dimensional motion. The diffusion of the He cluster in the dislocation is faster than in the defect-free iron, where the He cluster migrates three-dimensionally (3D). If the dislocation is decorated by a jog, the small cluster sinks deep into the jog. The jog prevents the He cluster from escaping.     

Ductile–brittle transition of polycrystalline iron and iron–chromium alloys

Fracture toughness of polycrystalline Fe, Fe–3%Cr and Fe–9%Cr was measured by four-point bending of pre-cracked specimens at temperatures between 77 K and 150 K and strain rates between 4.46 × 10⁻⁴ and 2.23 × 10⁻² s⁻¹. For all materials, fracture behaviour changed with increasing temperature from brittle to ductile at a distinct brittle–ductile transition temperature (T_c), which increased with increasing strain rate. At low strain rates, an Arrhenius relation was found between T_c and strain rate in each material. At high strain rates, T_c was at slightly higher values than those expected from extrapolation of the Arrhenius relation from lower strain rates. This shift of T_c was associated with twinning near the crack tip. For each material, use of an Arrhenius relation for tests at strain rates at which specimens showed twinning gave the same activation energy as for the low strain rate tests. The values of activation energy for the brittle–ductile transition of polycrystalline Fe, Fe–3%Cr and Fe–9%Cr were found to be 0.21, 0.15 and 0.10 eV, respectively, indicating that the activation energy for dislocation glide decreases with increasing chromium concentration in iron.     

Effects of Fe-He potential on primary damage formation in Fe-1%He

The effects of different Fe-He interatomic potentials on primary damage formation in Fe-1%He are investigated using molecular dynamics (MD) methods. Simulations of cascades produced by primary knock-on atoms (PKA) of energy E_p = 0.5-10 keV were performed at an irradiation temperature of 100 K. It is found that the Fe-He potentials have significant effects on the point defect creation and the formation of Fe-He interstitial clusters, whereas small effects on the formation of He-vacancy clusters.     

Pressure of stable He-vacancy complex in bcc iron: Molecular dynamics simulations

Molecular dynamic simulation was employed to study the stable state of He-vacancy (He-V) complex in bcc iron. The pressure of He-V complex was calculated using the concept of atomic-level stress. In the case of no initial vacancies introduced in the simulation box, self-interstitial atoms (SIAs) are emitted by the small He cluster. As the number of the He cluster is above a critical value, interstitial-type dislocation loops (I-loop) will be generated. After the interstitial-type defects (SIA or I-loop) were created, it is found that the ratio of He atoms to athermal vacancies keeps nearly constant in the He-V complex.     

α-Fe中刃型位错和富MnNi析出物相互作用的分子动力学模拟研究

本文采用分子动力学方法对α-Fe中1/2〈111〉{110}刃型位错和富MnNi析出物的相互作用进行了系统性研究。发现体系的临界剪切应力随析出物尺寸的增加而增大,随温度的升高而降低。富MnNi析出物和位错相互作用的临界剪切应力大于纯Cu析出物的。对于2 nm和3 nm富MnNi析出物,Mn原子对位错滑移的影响作用大于Ni原子的,Mn原子倾向于聚集到位错段,起拖拽位错运动作用。4 nm富MnNi析出物出现了体心立方相转变为面心立方和密排六方相现象,进一步提高了析出物对位错滑移的阻碍作用。随着温度的升高,Mn原子对位错段的拖拽作用减弱、析出物的相变程度降低,导致富MnNi析出物对应的临界剪切应力降低,呈较显著的温度依赖性。总而言之,相比于纯Cu析出物,富MnNi析出物表现出对位错滑移更强的钉扎作用,增强了基体的辐照硬化程度。     

Positron annihilation on the surfaces of SiO2 films thermally grown on single crystal of Cz-Si

Two-detector coincidence system and mono-energetic slow positron beam has been applied to measure the Doppler broadening spectra for single crystals of SiO₂, SiO₂ films with different thickness thermally grown on single crystal of Cz-Si, and single crystal of Si without oxide film. Oxygen is recognized as a peak at about 11.85 × 10⁻³m₀c on the ratio curves. The S parameters decrease with the increase of positron implantation energy for the single crystal of SiO₂ and Si without oxide film. However, for the thermally grown SiO₂-Si sample, the S parameters in near surface of the sample increase with positron implantation energy. It is due to the formation of silicon oxide at the surface, which lead to lower S value. S and W parameters vary with positron implantation depth indicate that the SiO₂-Si system consist of a surface layer, a SiO₂ layer, a SiO₂-Si interface layer and a semi-infinite Si substrate.     

Theory of He trapping, diffusion, and clustering in UO2

We have performed ab initio total energy calculations to investigate the behavior of helium and its diffusion properties in uranium dioxide (UO₂). Our investigations are based on the density functional theory within the generalized gradient approximation (GGA). The trapping behavior of He in UO₂ has been modeled with a supercell containing 96-atoms as well as uranium and oxygen vacancy trapping sites. The calculated incorporation energies show that for He a uranium vacancy is more stable than an oxygen vacancy or an octahedral interstitial site (OIS). Interstitial site hopping is found to be the rate-determining mechanism of the He diffusion process and the corresponding migration energy is computed as 2.79 eV at 0 K (with the spin-orbit coupling (SOC) included), and as 2.09 eV by using the thermally expanded lattice parameter of UO₂ at 1200 K, which is relatively close to the experimental value of 2.0 eV. The lattice expansion coefficient of He-induced swelling of UO₂ is calculated as 9 × 10⁻². For two He atoms, we have found that they form a dumbbell configuration if they are close enough to each other, and that the lattice expansion induced by a dumbbell is larger than by two distant interstitial He atoms. The clustering tendency of He has been studied for small clusters of up to six He atoms. We find that He strongly tends to cluster in the vicinity of an OIS, and that the collective action of the He atoms is sufficient to spontaneously create additional point defects around the He cluster in the UO₂ lattice.     

Plastic deformation in zirconium nitride observed by nanoindentation and TEM

A study on zirconium nitride using TEM and nanoindentation was performed to assess the significant surface plasticity found to be introduced by sample polishing. Cross-sectional TEM results show strong evidence of plasticity via dislocations produced directly from surface grinding and polishing. These dislocations were found to glide on the slip system. Using nanoindentation to observe the effects of surface dislocation density, a critical shear stress was found that relates to dislocations nucleation and multiplication. Continued chemo-mechanical polishing increased the critical shear stress to approximately 1600 mN by reducing surface dislocations. It is postulated that vacancy clusters and oxide microcrystallites produced during surface processing provide dislocation nucleation and/or multiplication sites. Gentle chemo-mechanical polishing for several hours greatly reduced or eliminated preexisting dislocations such that the critical shear stress for nucleation approaches the theoretical limit (∼G/5).     

Tensile-shear correlations obtained from shear punch test technique using a modified experimental approach

Shear punch testing has been a very useful technique for evaluating mechanical properties of irradiated alloys using a very small volume of material. The load-displacement data is influenced by the compliance of the fixture components. This paper describes a modified experimental approach where the compliances of the punch and die components are eliminated. The analysis of the load-displacement data using the modified setup for various alloys like low carbon steel, SS316, modified 9Cr-1Mo, 2.25Cr-1Mo indicate that the shear yield strength evaluated at 0.2% offset of normalized displacement relates to the tensile YS as per the Von Mises yield relation (σ_ys = 1.73τ_ys). A universal correlation of type UTS = mτ_max where m is a function of strain hardening exponent, is seen to be obeyed for all the materials in this study. The use of analytical models developed for blanking process are explored for evaluating strain hardening exponent from the load-displacement data. This study is directed towards rationalizing the tensile-shear empirical correlations for a more reliable prediction of tensile properties from shear punch tests.     

Large molecular dynamics simulations of collision cascades in single-crystal, bi-crystal, and poly-crystal UO2

Classical molecular dynamics simulations have been carried out to study the primary damage due to α-decay self-irradiations in single-, bi-, and poly-crystal UO₂ matrices. In all the cases no amorphization has been found, only the creation of few point defects is observed. However, in all grain boundary systems numerous point defects are created along the interfaces. Furthermore, cascade morphologies depend strongly on the grain boundary structure. For symmetrical tilt grain boundaries with small misorientation angles (lower than 20°) the structure at the grain boundaries is composed of edge dislocations, whereas for higher misorientation angles is formed by Schottky defects. The grain boundary structure in the poly-crystal is found to be highly disordered. For the last two systems, cascades seem stopped by the interfaces unlike those with edge dislocation grain boundaries. These types of interface act like sink which traps moving atoms.     

位错环上的Cr偏析对辐照硬化影响的原子尺度模拟研究

低温辐照脆化是影响低活化铁素体/马氏体（RAFM）钢服役的主要问题之一。RAFM钢低温辐照脆化的主要机理是辐照产生的纳米缺陷（如位错环、析出物等）阻碍位错运动。本文利用分子动力学方法研究了bcc-Fe内刃型位错线与1/2〈111〉间隙位错环的相互作用,并对比分析了Cr偏析在位错环上对其硬化的影响。研究结果表明：刃型位错线挣脱位错环所需临界剪切应力（CRSS）与位错环的伯格斯矢量有关;在本文所研究条件下,在一定温度范围内,Cr偏析在位错环上会使得位错线挣脱所需CRSS增加,引起硬化增强。     

Thermal behaviour of cesium implanted in cubic zirconia

Cesium ions were implanted at the energy of 300 keV in YSZ at 300 and 1025 K, with increasing fluences up to 5 × 10¹⁶ cm⁻². Concentration profiles were determined by Rutherford Backscattering Spectrometry (RBS) measurements. Transmission Electron Microscopy (TEM) experiments were achieved to determine the nature of the damages and to characterize a predicted ternary phase of cesium zirconate. At 300 K, amorphization occurs at high Cs-concentration (9 at.%) due to a chemical effect. TEM investigations performed after in situ post-annealing shows the recrystallization of YSZ concurrently with the cesium release. No precipitation of secondary phases was observed after annealing. With implantation performed at 1025 K, dislocation loops and bubbles were formed but the structure did not undergo amorphization. Dislocation rearrangement leads to the polygonization of the matrix. The cesium concentration reaches a saturation value of 1.5 at.%, and once more no precipitation is observed.