Influence of grain boundary on melting

The temperature behaviour of an Al bicrystal with surfaces consisting of (110) and (111) crystals is simulated using molecular dynamics. The result shows that the (110) crystal losses its crystalline order at 820K, whereas the disorder does not propagate through the (111) crystal at this temperature. Instead, some disordered atoms are recrystallized into the (111) crystal and the initial grain boundary changes into a stable order-disorder interface. Thus, it was discovered that at a temperature near its melting point, the (111) crystal grew and obstructed the propagation of disorder. Such an obstruction is helpful for understanding melting.

Grain Boundary Effects On Plastic Deformation And Fracture Mechanisms In Cu Nanowires: Molecular Dynamics Simulations

Metallic nanowires have many attractive properties such as ultra-high yield strength and large tensile elongation. However, recent experiments show that metallic nanowires often contain grain boundaries, which are expected to significantly affect mechanical properties. By using molecular dynamics simulations, here, we demonstrate that polycrystalline Cu nanowires exhibit tensile deformation behavior distinctly different from their single-crystal counterparts. A significantly lowered yield strength was observed as a result of dislocation emission from grain boundaries rather than from free surfaces, despite of the very high surface to volume ratio. Necking starts from the grain boundary followed by fracture, resulting in reduced tensile ductility. The high stresses found in the grain boundary region clearly play a dominant role in controlling both inelastic deformation and fracture processes in nanoscale objects. These findings have implications for designing stronger and more ductile structures and devices on nanoscale.

A finite deformation analysis of polycrystal by considering the influence of grain boundary

By combining grain boundary (GB) and its influence zone, a micromechanic model for polycrystal is established for considering the influence of GB. By using the crystal plasticity theory and the finite element method for finite deformation, numerical simulation is carried out by the model. Calculated results display the microscopic characteristic of deformation fields of grains and are in qualitative agreement with experimental results.

Mechanical modeling of grain boundary sliding of polycrystals

Using a variational method, a general three-dimensional solution to the problem of a sliding spherical inclusion embedded in an infinite anisotropic medium is presented in this paper. The inclusion itself is also a general anisotropic elastic medium. The interface is treated as a thin interface layer with interphase anisotropic properties. The displacements in the matrix and the inclusion are expressed as polynomial series of the cartesian coordinate components. Using the virtual work principle, a set of linear algebraic equations about unknown coefficients are obtained. Then the general sliding spherical inclusion problem is accurately solved. Based on this solution, a self-consistent method for sliding polycrystals is proposed. Combining this with a two-dimensional model of an aggregate polycrystal, a systematic analysis of the mechanical behaviour of sliding polycrystals is given in detail. Numerical results are given to show the significant effect of grain boundary sliding on the overall mechanical properties of aggregate polycrystals.

Crack growth by grain boundary cavitation in the transient and extensive creep regimes

Crack growth due to cavity growth and coalescence along grain boundaries is analyzed under transient and extensive creep conditions in a compact tension specimen. Account is taken of the finite geometry changes accompanying crack tip blunting. The material is characterized as an elastic-power law creeping solid with an additional contribution to the creep rate arising from a given density of cavitating grain boundary facets. All voids are assumed present from the outset and distributed on a given density of cavitating grain boundary facets. The evolution of the stress fields with crack growth under three load histories is described in some detail for a relatively ductile material. The full-field plane strain finite element calculations show the competing effects of stress relaxation due to constrained creep, diffusion and crack tip blunting. and of stress increase due to the instantaneous elastic response to crack growth. At very high crack growth rates the Hui-Riedel fields dominate the crack tip region. However. the high growth rates are not sustained for any length of time in the compact tension geometry analyzed. The region of dominance of the Hui-Riedel field shrinks rapidly so that the near-tip fields are controlled by the HRR-type field shortly after the onset of crack growth. Crack growth rates under various conditions of loading and spanning the range of times from small scale creep to extensive creep are obtained. We show that there is a strong similarity between crack growth history and the behaviour of the C(t) and C(t) parameters. so that crack growth rates correlate rather well with C(t) and C(t). A relatively brittle material is also considered that has a very different near-tip stress field and crack growth history.

Twinning partial multiplication at grain boundary in nanocrystalline fcc metals

Most deformation twins in nanocrystalline face-centered cubic fcc metals have been observed to form from grain boundaries. The growth of such twins requires the emission of Shockley partials from the grain boundary on successive slip planes. However, it is statistically improbable for a partial to exist on every slip plane. Here we propose a dislocation reaction and cross-slip mechanism on the grain boundary that would supply a partial on every successive slip plane for twin growth.This mechanism can also produce a twin with macrostrain smaller than that caused by a conventional twin.

New insight into the origin of twin and grain boundary in InP

X-ray reflectivity curves show bi-crystal (twin) characteristics. Defect segregations at the twin boundary can be seen, whereas stress is relaxed at the edge of the boundary. Relaxation of the stress resulted in the formation of twins and other defects. As a result of the formation of such defects, a defect-free and stress-free zone or low defect density and small stress zone is created around the defects. Stress, chemical stoichiometry deviation and non-homogeneous distribution of impurities are the key factors that cause twins in LEC InP crystal growth. (C) 1999 Elsevier Science Ltd. All rights reserved.

Twin and grain boundary in InP: A synchrotron radiation study

Experimentally observed X-ray reflectivity curves show bi-crystal(twin) characteristics. The study revealed that there was defect segregation at the twin boundary. Stress was relaxed at the edge of the boundary. Relaxation of the stress resulted in formation of twin and other defects. As a result of formation of such defects, a defect-free and stress-free zone or low defect density and small stress zone is created around the defects. So a twin model was proposed to explain the experimental results. Stress(mainly thermal stress), chemical stoichiometry deviation and impurities nonhomogeneous distributions are the key factors that cause twins in LEC InP crystal growth. Twins on (111) face in LEC InP crystal were studied. Experimental evidence of above mentioned twin model and suggestions on how to get twin-free LEC InP single crystals will be discussed.

Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of entropy to surface tension of grain boundary can be ignored.

Effects of Pr dopant on grain boundary and electrical properties of Ce5.2Sm0.8MoO15-delta

Material formulated as Ce5.2Sm0.8-xPrxMo15-(delta) (x=0.08) was prepared by adding small amounts of Pr dopant in oxide Ce5.2SM0.8-xPrxMoO15-delta. Structural and electrical properties were investigated by means of X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), field emission scanning electron microscopy (FE-SEM) and AC impedance spectroscopy. The effect of small amounts of Pr on microstructure and electrical conductivity was discussed. It was showed that the material doped with Pr has a lot of dents and small openings, which provide channels for oxygen ions, resulting in lower grain boundary and total conductivity activation energy. Thus the corresponding grain boundary conductivity and total conductivity of the material were improved notably. The grain boundary conductivity of the material doped with Pr is 6.79 X 10(-3) S center dot cm(-1) at 500 degrees C, which is twice as large as that without Pr (5.61 X 10(-5) S center dot cm(-1)).

Grain boundary conductivity of high purity neodymium-doped ceria nanosystem with and without the doping of molybdenum oxide

Solid solutions of Ce1-xNdxO2-x/2 (0.05 <= x <= 0.2) and (Ce1-xNdx)(0.95)MO0.05O2-delta (0.05 <= x <= 0.2) have been synthesized by a modified sol-gel method. Both materials have very low content of SiO2 (similar to 27 ppm). Their structures and ionic conductivities were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM) and electrochemical impedance spectroscopy (M). The XRD patterns indicate that these materials are single phases with a cubic fluorite structure. The powders calcined at 300 degrees C with a crystal size of 5.7 nm have good sinterability, and the relative density could reach above 96% after being sintered at 1450 degrees C. With the addition Of MoO3, the sintering temperature could be decreased to 1250 degrees C. Impedance spectroscopy measurement in the temperature range of 250-800 degrees C indicates that a sharp increase of conductivity is observed when a small amount of Nd2O3 is added into ceria, of which Ce0.85Nd0.15O1.925 (15NDC) shows the highest conductivity. With the addition of a small amount Of MoO3, the grain boundary conductivity of 15NDC at 600 degrees C increases from 2.56 S m(-1) to 5.62 S m(-1).

大别山硬玉石英岩带中的水

The Dabie Mountains is a collisional orogenic belt between the North China and Yantze Continental plates. It is the eastern elongation of the Tongbai and Qingling orogen, and is truncated at its east end by the Tan-Lu fault. Jadeite-quartzite belt occurs in the eastern margin of UHPMB from the Dabie Mountains. Geochemical features indicate that the protoliths of the jadeite-quartzite and associated eclogite to be supracrustal rocks. The occurrence of micro-inclusions of coesite in jadeite and garnet confirmed that the continental crust can be subducted to great depth (8 0-100km) and then exhumed rapidly with its UHP mineral signature fairly preserved. Therefore, study of UHP jadeite-quartzite provides important information on subduction of continental crustal rocks and their exhumation histories, as well as the dynamics of plate tectonic processes at convergent margins. The purpose of this paper is to investigate the presence of hydrous component in the jadeite-quartzite belt, significant natural variations in the hydrous component content of UHP minerals and to discuss the role of water in petrology, geochemistry and micro-tectonic. On the basis of our previous studies, some new geological evidences have been found in the jadeite-quartzite belt by researches on petrography, mineralogy, micro-tectonic, hydrous component content of UHP minerals and combined with the study on rheology of materials using microprob, ER, TEM. By research and analysis of these phenomenona, the results obtained are as follows: 1. The existence of fluid during ultra-high pressure metamorphic process. Jadeites, omphacite, garnet, rutile, coesite and quartz from the jadeite-quartzite belt have been investigated by Fourier transform infrared spectrometer and TEM. Results show that all of these minerals contain trace amount of water which occur as hydroxyl and free-water in these minerals. The two-type hydrous components in UHP minerals are indicated stable in the mantle-depth. The results demonstrated that these ultra-high pressure metamorphic minerals, which were derived from continental crust protoliths, they could bring water into the mantle depth during the ultra-high pressure metamorphism. The clusters of water molecules within garnet are very important evidence of the existence of fluid during ultra-high pressure metamorphic process. It indicated that the metamorphic system was not "dry"during the ultra-high pressure stage. 2.The distribution of hydrous component in UHP minerals of jadeite-quartzite. The systematic distribution of hydrous components in UHP minerals are a strong indication that water in these minerals, are controlled by some factors and that the observed variations are not of a random nature. The distribution and concentration of hydrous component is not only correlated with composition of minerals, but also a function of geological environment. Therefore, the hydrous component in the minerals can not only take important part in the UHP metamorphic fluid during subduction of continental crustal rocks, but also their hydroxyl transported water molecules with decreasing pressure during their exhumation. And these water molecules can not only promote the deformation of jadeite through hydrolytic weakening, but also may be the part of the retrograde metamorphic fluid. 3.The role of water in the deformed UHP minerals. The jadeite, omphacite, garnet are strong elongated deformation in the jadeite-quartzite from the Dabie Mountains. They are (1) they are developed strong plastic deformation; (2) developed dislocation loop, dislocation wall; (3) the existence of clusters of water molecular in the garnet; and (4) the evolution of micero-tectonic from clusters of water molecular-dislocation loop in omphacite. That indicated that the water weakening controlled the mechanism of deformed minerals. Because the data presented here are not only the existence of clusters of water molecular in the garnet, but also developed strong elongation, high density of dislocation and high aspect ratios, adding microprobe data demonstrate the studied garnet crystals no compositional zoning. Therefore, this indicates that the diffusion process of the grain boundary mobility did not take place in these garnets. On the basis of above features, we consider that it can only be explained by plastic deformation of the garnets. The clusters of water molecules present in garnet was directly associated with mechanical weakening and inducing in plastic deformation of garnet by glissile dislocations. Investigate of LPO, strain analysis, TEM indicated that these clinopyroxenes developed strong elongation, high aspect ratios, and developed dislocation loop, dislocation wall and free dislocations. These indicated that the deformation mechanism of the clinopyroxenes plastically from the Dabie Mountains is dominant dislocation creep under the condition of the UHP metamorphic conditions. There are some bubbles with dislocation loops attached to them in the omphacite crystal. The bubbles attached to the dislocation loops sometimes form a string of bubble beads and some loops are often connected to one another via a common bubble. The water present in omphacite was directly associated with hydrolitic weakening and inducing in plastic deformation of omphacite by dislocations. The role of water in brittle deformation. Using microscopy, deformation has been identified as plastic deformation and brittle deformation in UHP minerals from the Dabie Mountains. The study of micro-tectonic on these minerals shows that the brittle deformation within UHP minerals was related to local stresses. The brittle deformation is interpreted as being caused by an interaction of high fluid pressure, volume changes. The hydroxyl within UHP minerals transported water molecules with decreasing pressure due to their exhumation. However, under eclogite facies conditions, the litho-static pressure is extreme, but a high fluid pressure will reduce the effective stress and make brittle deformation possible. The role of water in prograde metamorphism. Geochemical research on jadeite-quartzite and associated eclogite show that the protoliths of these rocks are supracrustal rocks. With increasing of temperature and pressure, the chlorite, biotite, muscovite was dehydrous reaction and released hydrous component during the subduction of continental lithosphere. The supracrustal rocks were transformed UHP rocks and formed UHP facies assemblage promotely by water introduction, and was retained in UHP minerals as hydrous component. The water within UHP minerals may be one of the retrograde metamorphic fluids. Petrological research on UHP rocks of jadeite-quartzite belt shows that there was existence of local fluids during early retrograde metamorphism. That are: (1) coronal textures and symplectite around relict UHP minerls crystals formed from UHP minerls by hydration reactions; (2) coronal textures of albite around ruitle; and (3) micro-fractures in jadeite or garnet were filled symplectite of Amp + PI + Mt. That indicated that the reactions of early retrograde metamorphism dependent on fluid introduction. These fluids not only promoted retrograde reaction of UHP minerals, but also were facilitate to diffuse intergranular and promote growth in minerals. Therefore, the hydrous component in the UHP minerals can not only take important part in the UHP metamorphic fluid during subduction of continental crustal rocks, but also their hydroxyl transport water molecules with decreasing pressure and may take part in the retrograde metamorphic fluid during their exhumation. 7. The role of water in geochemistry of UHP jadeite-quartzite. Geochemical research show that there are major, trace and rare earth element geochemical variations in the jadeite-quartzite from the Changpu district of Dabie Mountains, during retrograde metamorphic processes from the jadeite-quartzite--gneiss. The elements such as SiO_2、FeO、Ba、Zr、Ga、La、Ce、PTN Nd% Sm and Eu increase gradually from the jadeite-quartzite to retrograded jadeite-quartzite and to gneiss, whilst TiO_2. Na_2CK Fe2O_3、Rb、Y、Nb、Gd、Tb、Dy、Ho、Er、Tm、Yb decrease gradually. And its fO_2 keep nearly unchanged during early retrograde metamorphism, but decreased obviously during later retrograde metamorphism. These indicate that such changes are not only controlled by element transformation between mineralogical phases, but also closely relative to fluid-rock interaction in the decompression retrograde metamorphic processes.

Localized Solid-State Amorphization at Grain Boundaries in a Nanocrystalline Al Solid Solution Subjected to Surface Mechanical Attrition

Using high-resolution electron microscopy, localized solid-state amorphization (SSA) was observed in a nanocrystalline (NC) Al solid solution (weight per cent 4.2 Cu, 0.3 Mn, the rest being Al) subjected to a surface mechanical attrition treatment. It was found that the deformation-induced SSA may occur at the grain boundary (GB) where either the high density dislocations or dislocation complexes are present. It is suggested that lattice instability due to elastic distortion within the dislocation core region plays a significant role in the initiation of the localized SSA at defective sites. Meanwhile, the GB of severely deformed NC grains exhibits a continuously varying atomic structure in such a way that while most of the GB is ordered but reveals corrugated configurations, localized amorphization may occur along the same GB.

The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.