Multi-timescale investigation of radiation damage near TiO2 rutile grain boundaries

To understand the interactions between defects and grain boundaries (GBs) in oxides, two atomistic modeling methods were used to examine the role of GBs in a model system, rutile TiO₂, in modifying radiation-induced defect production and annealing. Molecular dynamics was used to investigate defect production near a symmetric tilt GB at both 300?K and 1000?K. The damage production is found to be sensitive to the initial distance of the primary knock-on atom from the GB. We find three distinct regimes in which GBs have different effects. Similar to GBs in metals, the GB absorbs more interstitials than vacancies at certain distances while this behavior of biased loading of interstitials diminishes at other distances. Further, we obtain the statistics of both interstitial and vacancy clusters produced in collision cascades in terms of their compositions at two temperatures. Perfectly stoichiometric defect clusters represent a small fraction of the total clusters produced. Moreover, a significant reduction in the number of interstitial clusters at 1000?K compared to 300?K is thought to be a consequence of enhanced migration of interstitials towards the GB. Finally, the kinetic properties of certain defect clusters were investigated with temperature accelerated dynamics, without any a priori assumptions of migration mechanisms. Small interstitial clusters become mobile at high temperatures while small vacancy clusters do not. Multiple migration pathways exist and are typically complex and non-intuitive. We use this kinetic information to explain experimental observations and predict their long-time migration behavior near GBs.     

Quantum chemical study of sulfur and hydrogen at the Σ=5 BCC Fe grain boundary

We investigate the effect of segregated atoms on metal-metal bonding at a grain boundary (GB). The structure and electronic properties of S and H impurities in Fe Σ=5 (013) [100] symmetrical tilt GB are studied using the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. A large cluster containing 196 Fe atoms is used to simulate the local environment of the boundary. The results show that impurities induce large relaxation in the GB and that the GB gives rise to an energetically favorable zone for the H and S accumulation. No S-H association is found and the deleterious effect of H is of much less important as compared with S.     

Collective motion of atoms in grain boundary migration of a bcc metal

Molecular dynamics simulations of grain boundary (GB) migration of a bcc metal, tungsten, have been carried out. The GB is of asymmetrical ? 110? tilt type. Detailed examinations of atomic processes in the migration, show that the GB migration consists mainly of GB dislocation glides. Furthermore, each motion of a GB dislocation involves a cooperative motion of about three atoms on each of the atomic planes perpendicular to the tilt axis, leading to their realignment from the receding grain to the advancing grain. This collective motion is not synchronized in all of the atomic planes, but appears to be in two or three adjacent planes, suggesting a kink mechanism for glides of the GB dislocations.     

In-Situ HREM Studies of Grain Boundary Migration

Thermally activated grain boundary migration (GB) is important in grain growth and thermo-mechanical processing of materials, but very little is known about the atomic-scale mechanisms involved. The purpose of this paper is to identify atomic-scale GB migration mechanism and investigate their dependence on GB structure. High-angle tilt and general GBs are investigated at elevated temperatures by high-resolution transmission electron microscopy (HREM) in Au and Al bicrystalline thin films. Digital analysis of HREM video recordings is used to detect atomic-scale structural changes at migrating GBs. GB motion typically is not smooth, but involves sharply varying speeds and thermally activated spatial fluctuations. Collective effects in GB migration are shown to exist and several different migration mechanisms are identified. Atomic-scale GB migration is found to depend on the macroscopic GB geometry as well as details of the interatomic interactions.     

高温应变下的晶界湮没机理的晶体相场法研究

应用晶体相场方法研究高温应变下的预熔化晶界位错湮没机理. 结果表明, 原预熔化晶界上的位错在应变作用下发生分离运动, 形成新晶界, 即亚晶界. 该过程的实质是生成了亚晶粒; 亚晶界的迁移过程的本质是亚晶粒长大、吞噬旧晶粒的过程; 亚晶界之间的湮没是亚晶粒完全吞噬旧晶粒过程的结束, 体系转变成为单个晶粒结构. 根据原子密度序参数沿x和y方向的投影值随应变量的变化特征, 可以揭示出高温应变作用下, 预熔化亚晶界相遇湮没的本质是两对极性相反的偶极子位错对发生二次湮没, 该湮没的微观过程是通过位错连续二次滑移湮没而实现的, 其湮没的速率较低温时的湮没速率要小许多.     

Radiation enhanced silicon self-diffusion and the silicon vacancy at high temperatures

We report proton radiation enhanced self-diffusion (RESD) studies on Si-isotope heterostructures. Self-diffusion experiments under irradiation were performed at temperatures between 780 degrees C and 872 degrees C for various times and proton fluxes. Detailed modeling of RESD provides direct evidence that vacancies at high temperatures diffuse with a migration enthalpy of H(m)(V)=(1.8+/-0.5) eV significantly more slowly than expected from their diffusion at low temperatures, which is described by H(m)(V)<0.5 eV. We conclude that this diffusion behavior is a consequence of the microscopic configuration of the vacancy whose entropy and enthalpy of migration increase with increasing temperature.     

Effect of hydrostatic pressure on the migration of tilt grain boundaries in Sn- and Al-bicrystals

Abstract

The use of hydrostatic pressure as an intensive parameter for investigation of grain boundaries (GBs) migration in bicrystals is potentially important in gaining additional information on the mechanism of GB migration. This is because an analysis of the pressure dependence of the GB mobility yields a new activation parameter of the migration process, namely the activation volume V* which quantitatively is the difference between the volumes of the system in the ground and activated states. Only a few experiments to study the pressure dependence of GB mobility are known [1,2]. These experiments were made on polycrystalline materials. They provide the average data for all GBs in polycrystal and do not permit the determination of the connection between GB structure and value of activation volume V* of GB migration. In studying the mobility of single boundaries of a given type, there is the possibility of connecting the activation volume with the GB structural peculiarities, in particular, of determining the misorientation dependence of the activation volume, that is, of determining V* for GBs having various degrees of ordering.     

Grain boundary premelting of monolayer ices in 2D nano-channels

ABSTRACT

We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transitions are observed in symmetric tilt GBs in monolayer ices and involve the formation of a premelting band of liquid phase water with a width that grows logarithmically as the melting temperature is approached from below, consistent with the existing theory of GB premelting. The premelted GB is found rough for a broad range of temperature below the melting temperature, the two ice-premelt interfaces bounding the melted GB are engaged with long wave-length parallel coupled fluctuations. Based on current MD simulation study, one may expect GB premelting transitions exist over a wide range of low dimensional phases of confined ice and shows important consequences for crystal growth of low dimensional ices.     

Hydrogen embrittlement in a magnesium grain boundary: a first-principles study

First-principles fully relaxed tensile and shear test simulations were performed on Σ10(1124)/[1100] tilt Mg grain boundary (GB) models, with and without H segregation, to investigate mechanisms of H embrittlement of Mg. Strengthening as a result of covalent-like characteristics of Mg-H bonds prevailed over weakening of Mg-Mg bonds resulting from charge transfer; as a result, an H atom strengthened the GB. In addition, because the strong Mg-H bonds suppressed macroscopic GB fracture, elongation to failure was not reduced by H segregation. However, the resistance to GB shearing was increased by H segregation. It is therefore suggested that H segregation enhances crack growth at the GB, because dislocation emission from the crack tip is suppressed, resulting in H embrittlement of Mg.     

纯物质晶界结构及运动的晶体相场法模拟

采用晶体相场模型,分别模拟了纯物质小角度晶界和大角度晶界结构及变形过程中的晶粒转动及晶界迁移.结果表明,小角度晶界迁移的主要机理是构成晶界的位错的滑移和攀移,而大角度晶界的迁移主要依靠晶界两侧原子的跳动及晶界位错等缺陷的运动. 关键词： The phase field crystal model was used to simulate the structure of the small angle and the large angle grain boundary (GB) the grain rotation and the GB migration during deformation. Simulated results show that the dislocation glide and climb are the ma     

SIMP钢中H对He热解吸行为的影响研究

为了初步理解核用结构材料中H对He行为的影响,以He离子单独辐照和He和H离子连续辐照作为对比,利用热释放谱(TDS)、透射电子显微镜(TEM)和扫描电子显微镜(SEM)研究了SIMP中H对He的热解吸和滞留行为的影响。TDS结果表明:He释放的主峰主要出现在1 198~1 222 K之间,对应于气泡的迁移释放机制。相对于He单独辐照,H的附加辐照使得He的释放峰向低温移动,且释放量增大。即H促进了He的热解吸。另外,H对He热解吸的促进作用与H的辐照剂量有关。当H注入的峰值浓度(原子分数)从5%增加到50%时,这种促进作用有所减弱。结合TEM和SEM结果发现:H的存在促进了TDS加热过程中材料表面的起泡行为,从而加速了He以气泡迁移机制释放的过程。     

Hydrogen migration on the C60 fullerene

We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C₆₀ fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption–adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C₆₀. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C₆₀ fullerene.     

Interactions between grain boundary and compositional domain boundary during spinodal decomposition in nanocrystalline alloys

Due to the large grain boundary (GB) volume fraction in nanocrystalline materials, interactions between GB and compositional domain boundary (CDB) play an important role in determining the nanoscale-modulated domain structures during spinodal decomposition. In the present paper, the phase field crystal model is employed to investigate the interactions between GB and CDB. Simulation results show that CDB coarsening can drive the GB migration and bring the impingement of particles with different orientations; the large volume fraction of GB can increase the dislocation volume fraction in CDBs but does not change its proportion in the whole defects number; the crossover point of the coarsening dynamic comes from the block effect of GB with large volume fraction.     

Flux flow of Abrikosov-Josephson vortices along grain boundaries in high-temperature superconductors

Low-angle grain boundaries (GBs) in superconductors exhibit intermediate Abrikosov vortices with Josephson cores, whose length l along GB is smaller than the London penetration depth, but larger than the coherence length. We found an exact solution for a periodic vortex structure moving along GBs in a magnetic field H and calculated the flux flow resistivity R(F)(H), and the nonlinear voltage-current characteristics. The predicted R(F)(H) dependence describes well our experimental data on 7 unirradiated and irradiated YBa(2)Cu(3)O(7) bicrystals, from which the core size l(T), and the intrinsic depairing density J(b)(T) on nanoscales of a few GB dislocations were measured for the first time. The observed J(b)(T) = J(b0)(1-T/T(c))(2) indicates a significant order parameter suppression on GB.     

Laser microscopy of tunneling magnetoresistance in manganite grain-boundary junctions

Using low-temperature scanning laser microscopy we directly image electric transport in a magnetoresistive element, a manganite thin film intersected by a grain boundary (GB). Imaging at variable temperature allows reconstruction and comparison of the local resistance versus temperature for both the manganite film and the GB. Imaging at low temperature also shows that the GB switches between different resistive states due to the formation and growth of magnetic domains along the GB. We observe different types of domain wall growth; in most cases a domain wall nucleates at one edge of the bridge and then proceeds towards the other edge.     

Atomistic and lattice model of a grain boundary defaceting phase transition

Recent calculations have shown that grain boundary (GB) stress is too small to stabilize finite GB facets, suggesting that the existing theory of GB defaceting phase transitions is incomplete. We perform molecular dynamics calculations, which show a reversible phase transition at approximately 400 K with a concerted shuffle of two atoms at the facet junction as the elementary excitation. Based on this excitation we formulate an appropriate lattice model, perform Monte Carlo simulations, and establish an analytical relationship between the elementary excitation energy and the transition temperature.     

Relationship between Electrical Activity and Grain Boundary Structural Configuration in Polycrystalline Silicon

Temperature dependent electron beam induced current (EBIC) technique has been applied to investigate the electrical activities of grain boundaries (GBs) in polycrystalline silicon. The GB character, misorientation and orientation of GB plane, were analyzed using a FE-SEM/EBSP/OIM system prior to the EBIC measurements. The EBIC contrasts were found to depend on GB character; low GBs showed weak contrasts compared with general GBs at any temperatures, and also demonstrated to vary at GB irregularities such as boundary steps. These results indicate that electrical properties depend on the orientation of the GB plane as well as the misorientation. On the other hand, there existed less differences in temperature dependence of EBIC contrast irrespective of GB characters. The EBIC contrast decreased with increasing temperature, showed a minimum around 250 K, then increased again with further increasing temperature. The resulting temperature dependence of EBIC contrast probably comes from the combination of two types of recombination processes of carriers. One is related to a shallow level associated with an inherent GB structure, though the exact energy levels also would probably depend on GB structures, and the other to a deep level associated with impurities segregated at GBs, which acts as recombination center.     

Decreasing the grain boundary diffusivity in binary alloys with increasing temperature

An interfacial thermodynamic model predicts that the interplay of grain boundary (GB) premelting, prewetting, and retrograde solubility in a binary alloy can lead to a decrease in the GB diffusivity with increasing temperature. This counterintuitive prediction is experimentally confirmed for a single-phase, Mo +0.5 at.?% Ni alloy. This study calls for a reappraisal of the classical GB adsorption (segregation) theories to consider the coupling with structural disordering, and it critically supports GB premelting and prewetting theories with broad applications.     

Segregation of H, C and B to Σ = 5 (0 1 3) α-Fe grain boundary: A theoretical study

The ASED-MO theory is used to study the effects of H and the HC and HB pairs in the electronic structure of a Fe grain boundary (GB). The results obtained for H in a GB model are consistent with its behavior as a chemical embrittler. The total energies calculated for FeH, FeC and FeB clusters indicate that all interstitials segregate to the GB. C has the lowest energy, followed by B, and could compete with other impurities for the site location on the GB.The results obtained for FeCH and FeBH are consistent with the observed behavior of C and B as cohesion enhancers. A strong repulsive interaction between C and H and B and H atoms is developed if they occupy the nearest interstitial site on the GB. When C or B are present, the total energies are similar to that obtained for the FeH cluster. This indicates that H is displaced from the capped trigonal prism (CTP). Also, we do not detect any CH or BH interaction.Density of states (DOS) and crystal orbital overlap population (COOP) curves are used to shed more light on the interstitial-Fe GB interaction. The existence of strong metal-metalloid bonds is shown, which are primarily due to Fe 3d, 4s and C (or B) 2s, 2p interactions.     

晶体相场法模拟纳米晶材料反霍尔-佩奇效应的微观变形机理

采用晶体相场模型模拟获得了平均晶粒尺寸从11.61–31.32 nm的纳米晶组织, 研究了单向拉伸过程纳米晶组织的强化规律的微观变形机理. 模拟结果表明: 晶粒转动、晶界迁移等晶间变形行为是纳米晶材料的主要微观变形方式, 纳米晶尺寸减小, 有利于晶粒转动, 使屈服强度降低, 显示出反霍尔-佩奇效应.当纳米晶较小时, 变形量超过屈服点达到4%, 位错运动开启, 其对变形的直接贡献有限, 主要通过改变晶界结构而影响变形行为, 位错运动破坏三叉晶界, 引发晶界弯曲, 促进晶界迁移. 随纳米晶增大, 晶粒转动困难, 出现晶界锯齿化并发射位错的现象. 关键词： 晶体相场 纳米晶 反霍尔-佩奇效应 微观变形