Atomistic Simulation of the Fission-Fragment-Induced Formation of Defects in a Uranium–Molybdenum Alloy

Journal of Experimental and Theoretical Physics - The formation of defects in a uranium–molybdenum alloy induced by xenon and zirconium ion irradiation with energies typical of fission...     

Atomistic Modeling of Point Defects and Diffusion in Copper Grain Boundaries

The atomic structure of several symmetrical tilt grain boundaries (GBs) in Cu and their interaction with vacancies and interstitials as well as self-diffusion are studied by molecular statics, molecular dynamics, kinetic Monte Carlo (KMC), and other atomistic simulation methods. Point defect formation energy in the GBs is on average lower than in the lattice but variations from site to site within the GB core are very significant. The formation energies of vacancies and interstitials are close to one another, which makes the defects equally important for GB diffusion. Vacancies show interesting effects such as delocalization and instability at certain GB sites. They move in GBs by simple vacancy-atom exchanges or by long jumps involving several atoms. Interstitial atoms can occupy relatively open positions between atoms, form split dumbbell configurations, or form highly delocalized displacement zones. They diffuse by direct jumps or by the indirect mechanism involving a collective displacement of several atoms. Diffusion coefficients in the GBs have been calculated by KMC simulations using defect jump rates determined within the transition state theory. GB diffusion can be dominated by vacancies or interstitials, depending on the GB structure. The diffusion anisotropy also depends on the GB structure, with diffusion along the tilt axis being either faster or slower than diffusion normal to the tilt axis. In agreement with Borisov's correlation, the activation energy of GB diffusion tends to decrease with the GB energy.     

Clustering states in the62Ni(58Ni,58Ni)62Ni reaction

Excitation function and angular distributions of the⁶²Ni(⁵⁸Ni,⁵⁸Ni)⁶²Ni elastic scattering have been measured at incident⁵⁸Ni energies from 220.0 to 230.0 MeV in steps of 0.5 MeV. Evidence of two structures was found in the excitation function; a statistical analysis suggests a possible nuclear cluster quasi-molecular nature for these structures.     

Nonequilibrium Thermodynamics of Polymeric Liquids via Atomistic Simulation

The challenge of calculating nonequilibrium entropy in polymeric liquids undergoing flow was addressed from the perspective of extending equilibrium thermodynamics to include internal variables that quantify the internal microstructure of chain-like macromolecules and then applying these principles to nonequilibrium conditions under the presumption of an evolution of quasie equilibrium states in which the requisite internal variables relax on different time scales. The nonequilibrium entropy can be determined at various levels of coarse-graining of the polymer chains by statistical expressions involving nonequilibrium distribution functions that depend on the type of flow and the flow strength. Using nonequilibrium molecular dynamics simulations of a linear, monodisperse, entangled C₁₀₀₀H₂₀₀₂ polyethylene melt, nonequilibrium entropy was calculated directly from the nonequilibrium distribution functions, as well as from their second moments, and also using the radial distribution function at various levels of coarse-graining of the constituent macromolecular chains. Surprisingly, all these different methods of calculating the nonequilibrium entropy provide consistent values under both planar Couette and planar elongational flows. Combining the nonequilibrium entropy with the internal energy allows determination of the Helmholtz free energy, which is used as a generating function of flow dynamics in nonequilibrium thermodynamic theory.     

Atomistic Simulation of Curvature Driven Grain Boundary Migration

We present two dimensional molecular dynamics simulations of grain boundary migration using the half-loop bicrystal geometry in the experiments of Shvindlerman et al. We examine the dependence of steady-state grain boundary migration rate on grain boundary curvature by varying the half-loop width at constant temperature. The results confirm the classical result derived by absolute reaction rate theory that grain boundary velocity is proportional to the curvature. We then measure the grain boundary migration rate for fixed half-loop width at varying temperatures. Analysis of this data establishes an Arrhenius relation between the grain boundary mobility and temperature, allowing us to extract the activation energy for grain boundary migration. Since grain boundaries have an excess volume, curvature driven grain boundary migration increases the density of the system during the simulations. In simulations performed at constant pressure, this leads to vacancy generation during the boundary migration, making the whole migration process jerky.     

Atomistic simulation of microtwinning at the crack tip in L12 Ni3Al

The mechanisms of deformation at the crack tip in L1₂ Ni₃Al have been studied by molecular dynamics simulations. The stress-induced microtwinning is found to occur at the crack tip when a sufficiently high stress concentration exists. The formation mechanism of the microtwinning is discussed. It is found to be achieved by the emission of Shockley partial dislocations from the crack tip and then slip of the Shockley partial dislocations on adjacent {111} planes. Furthermore, the mechanism of the microtwinning is also discussed from the standpoint of stress.     

Quantitative determination of the pressure of He in bubbles in Al and Ni

Combining transmission electron microscopy and electron energy loss spectroscopy with an equation of state for super dense He we have determined both density and pressure of He in implantation induced bubbles in Al and Ni films. Maximum pressures obtained are 130 Kbar in Al and 500 Kbar in Ni, which are close to the limits of the material strength of the metals.     

Atomistic Simulation Methods for Computing the Kinetic Coefficient in Solid-Liquid Systems

The kinetic coefficient, , is the constant of proportionality between the velocity of a solid-liquid interface and the interface undercooling. The value of and its anisotropy are critical parameters in phase field modeling of dendritic solidification. In this paper we review several different molecular dynamics simulation methods which have been proposed to compute the kinetic coefficient. Techniques based on forced velocity simulations, free solidification simulations and fluctuation analyses are discussed and compared. In addition, a model of crystalline growth kinetics due to Broughton, Gilmer and Jackson will be compared with available atomistic simulation data.     

Atomistic studies of the structure and composition of grain boundaries in Cu3Au and Ni3Al

In this paper we investigate the atomic structure and composition of grain boundaries in Cu₃Au (weakly ordered compound) and Ni₃Al (strongly ordered compound). Computer simulations employing both the molecular statics and Monte Carlo methods were performed and the Finnis-Sinclair type many-body central force potentials used. First, grain boundaries in stoichiometric alloys are studied with the goal to investigate the impact of ordering strength on the grain boundary structure and composition. In Cu₃Au grain boundaries may become compositionally disordered even at room temperature and the compositional disordering is associated with segregation of gold. In contrast, in Ni₃Al grain boundaries remain compositionally ordered up to very high temperatures. Secondly, the structures of grain boundaries and the effect of Ni and Al segregation in non-stoichiometric Ni₃Al are investigated. Nickel segregation leads to compositional disordering at grain boundaries, while aluminum segregation, which is strongly selective, leads to an ordered grain boundary structure with high Al content. The possible relationship between structural and compositional characteristics of grain boundaries and their mechanical properties, in particular the grain boundary brittleness and its alleviation by additional alloying, are then discussed in the light of the results of this study.     

Force-Field Derivation and Atomistic Simulation of HMX/Graphite Interface and Polycrystal Systems

Interface is the key issue to understand the performance of composite materials.In this work,we study the interface between octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine(HMX) and graphite,try to find out its contribution to mixture explosives.The work starts from the force-field derivation.We get ab initio based pair potentials across the interface,and then use them to study the interface structural and mechanical properties.A series of large scale molecular dynamics simulations are performed.The structure evolution,energy variation and elastic/plastic transformation of interface and polycrystal systems are calculated.The desensitizing mechanism of graphite to HMX is discussed.     

Relationship between Surface Self-Diffusion and Bubble Mobility in Solids: Theory and Atomistic Simulation

Journal of Experimental and Theoretical Physics - Diffusion processes in solids are characterized by complex mechanisms occurring at the atomistic level. The relevant theoretical concepts are...     

Trapping and reflection coefficients for3He in Ni at oblique incidence

The areal density and the depth distribution of³He trapped in Ni as a function of the bombarding fiuence was measured in the energy range of 1–25 keV and at angles of incidence between 0 and 85° using nuclear reaction analysis. At fluences below saturation a linear relation is found between the areal density and the fiuence. From its slope the trapping and reflection coefficients can be determined. The experimental data for trapping and reflection coefficients and for the depth profiles were compared with computer simulation results from the TRIM program. To reduce uncertainties in the absolute values of the experimental trapping coefficients, they were normalized to the TRIM values at normal incidence. The dependence of the measured reflection coefficient on the angle of incidence between 0 and 80° shows good agreement with the calculated data for incident energies from 3 to 25 keV, but for 1 keV the measured reflection coefficients are higher than the calculated ones.     

Comparison between MeV Ni and He ion-implanted planar optical waveguides in quartz

Optically polished crystalline quartz samples were implanted at room temperature by 2.6 MeV Ni⁺ ions with a dose of 9×10¹⁴ ions/cm² and 2.0 MeV He⁺ ions with a dose of 1.5×10¹⁶ ions/cm², respectively. A comparison of the MeV Ni⁺ ion-implanted planar waveguide formation was made with the MeV He⁺ ion-implanted one. The prism-coupling method was carried out to measure the dark modes in the quartz waveguides by using model 2010 prism coupler. Five modes were observed in the Ni⁺ implanted waveguide while 15 modes were found in the He⁺ ion-implanted one. Reflectivity calculation method was applied to fitting the refractive index profile. TRIM’98 (transport of ions in matter) code was used to simulate the damage profile in quartz by MeV Ni⁺ and He⁺ ions implantation, respectively. It is found that the refractive index profile in MeV Ni⁺ ions implanted waveguide is somewhat different in shape from that in MeV He⁺ ions implanted waveguide.     

Dimensional Amplitude Response Analysis of Vibrations Produced by Defects in Rolling Contact Bearings

Usage of rolling contact bearings in variety of rotor-dynamic applications has put forth a need to develop a detailed and easy to implement techniques for the assessment of damage related features in these bearings so that before mechanical failure, maintenance actions can be planned well in advance. In accordance to this, a method based on dimensional amplitude response analysis and scaling laws is presented in this paper for the diagnosis of defects in different components of rolling contact bearings in a dimensionally scaled rotor-bearing system. Rotor, bearing, operating and defect parameters involved are detailed for dimensional analysis using frequency domain vibration data. A defect parameter for modeling all the three dimensions of the defect as well as the different shapes like square, circular, rectangular is put forth which takes into account the volume as well as the surface area of the defect. Experimental data set is generated for the ‘model’ bearing (designated as SKF30205J2/Q) using Box-Behnken design of response surface methodology for solution of the theoretical model by factorial regression approach. Obtained metamodel is then used for the prediction of the objective variable, i.e., Vibration acceleration amplitude at the defect frequency component for other types of ‘test’ bearings (designated as SKF 30305C and SKF 22220 EK) using the developed scaling laws. Confirmation experiments showed that the computable relationship amongst objective variable and the dimensionless parameters can be forecast and correlated.     

Structural Distortion and Defects in Ti_3AlC_2 irradiated by Fe and He Ions

Ti_3AlC_2 samples are irradiated in advance by 3.5 MeV Fe-ion to the fluence of 1.0×10~(16) ion/cm~2,and then are implanted by 500 keV He-ion with the fluence of 1.0×10~(17) ion/cm~2 at room temperature.The irradiated samples are investigated by grazing incidence x-ray diffraction(GIXRD) and transmission electron microscopy(TEM).GIXRD results show serious structural distortion,but without amorphization in the irradiated samples.Fe-ion irradiation and He-ion implantation create much more serious structural distortion than single Fe-ion irradiation.TEM results reveal that there are a large number of defect clusters in the damage region,and dense spherical He bubbles appear in the He depositional region.It seems that the pre-damage does not influence the growth of He bubbles,but He-ion implantation influences the pre-created defect configurations.     

The neutralisation of low energy He+ scattered from Ni

The neutralisation of low energy He⁺ scattered off polycrystalline Ni is investigated using three-dimensional angular resolving ion scattering spectroscopy. It is found that upto 98% of the neutralisation occurs during the collision event.     

温度对bcc铁中He行为影响的模拟研究

温度对bcc铁中的He行为有重要的影响,基于bcc晶格的晶格动力学蒙特卡罗（Lattice Kinetic Monte Carlo,LKMC）方法,模拟研究了298—1298 K范围内温度对bcc铁中He行为的影响.结果表明：温度对bcc铁中He行为的影响可以分为4个阶段：（1）298—598 K,（2）598—798 K,（3）798—998 K,（4）998—1298 K.第一阶段随着温度的增加,晶粒内He原子浓度略有降低,但He泡中平均He原子个数迅速增加;第二阶段随着温度的增加,晶粒内的He原子浓度迅速降低,但He泡中平均He原子个数几乎不变;第三阶段随着温度的增加,晶粒内的He原子浓度和He泡中平均He原子个数均迅速减少;第四阶段随着温度的增加,晶粒内He原子浓度以及He泡中平均He原子个数均有所增加,到1298 K时,晶粒内He原子浓度与室温时相近,几乎没有He原子从铁晶粒内逃逸出.模拟结果与文献正电子湮灭实验结果有很好的吻合. 关键词： bcc铁 He 晶格动力学蒙特卡罗 温度     

基于多尺度模拟研究Ni/Cu薄膜压痕塑性的原子机制

基于准连续介质多尺度模拟方法研究了Ni/Cu双层薄膜初始压痕塑性的原子机制,结果主要包括:(1)当Ni晶体层厚度小于10nm时,随着Ni晶体层厚度的减少,薄膜弹性极限所对应的临界接触力逐渐降低,即Ni/Cu薄膜随Ni晶体层厚度减小而变软;(2)压头下方晶格Shockley分位错的开动、界面位错的分解、以及界面位错与晶格位错的相互作用是Ni/Cu薄膜初始塑性的微观原子机制,(3)根据模拟结果观察和位错弹性理论计算,承载初始塑性的界面位错数目变少是Ni/Cu薄膜软化的主要原子机制.本文研究结果能够为异质界面力学行为研究提供有益参考.