Solute-atom segregation/structure relations at high-angle (002) twist boundaries in dilute Ni−Pt alloys

Monte Carlo simulations, utilizing embedded atom method (EAM) potentials, are employed to investigate in detail solute-atom segregation behavior at high-angle symmetrical (002) twist boundaries, at T=850 K, in Pt-3 at.% Ni and Ni-3 at.% Pt alloys. Solute enhancement in those alloys occurs on both sides of the phase diagram, although it is considerably higher on the Ni-rich side. The distributions of solute concentrations within the first and the second planes are very inhomogeneous, with the sites highly enhanced in solute being in the minority. The remaining sites exhibit little or no enhancement. The highest level of solute concentrations at individual sites continues to increase with the value of the rotations angle, , until saturation occurs at about the =5 misorientation. The large differences in concentrations between different types of sites suggest the possibility of an ordered grain-boundary phase. The correlation between the structure and solute species concentrations in most cases follows the trends observed for low-angle boundaries: Pt as a solute prefers the structural units of the perfect crystal type, while Ni as a solute tends to segregate at the filler units associated with the cores of the primary grain boundary dislocations. A strong correlation is observed between the position of a site in the first or second (002) plane and the plane of the interface. Rigid-body translations are detected for two boundaries on the Pt-rich side of the phase diagram. Roughening and possible structural multiplicity occur in the =5 boundary on the Ni-rich side. The same boundary on the Pt-rich side of the phase diagram exhibits a considerable amount of structural and chemical disorder.     

Solute-atom segregation at symmetric twist and tilt boundaries in binary metallic alloys on an atomic-scale

Monte Carlo and overlapping distributions Monte Carlo (ODMC) techniques are employed to simulate grain boundary (GB) segregation in a number of single-phase binary metallic alloys—the Au-Pt, Cu-Ni, Ni-Pd, and Ni-Pt systems. For a series of symmetric [001] twist and [001] tilt boundaries, with coincident site lattice (CSL) structures, we demonstrate that the Gibbsian interfacial excess of solute is a systematic function of the misorientation angle. We also explore in detail whether the GB solid solution behavior is ideal or nonideal by comparing the results of Monte Carlo and ODMC simulations. The range of binding free energies of specific atomic sites at GBs for solute atoms is also studied. The simulational results obtained demonstrate that the thermodynamic and statistical thermodynamic models commonly used to explain GB segregation are too simple to account for the microscopic segregation patterns observed, and that it is extremely difficult. If not impossible, to extract the observed microscopic information employing macroscopic models.     

二元合金表面偏析的Monte Carlo方法模拟

详细介绍了二元合金表面偏析的Monte Carlo模拟方法,并应用改进的分析型嵌入原子模型结合Monte Carlo方法模拟研究了Pd-Au合金表面成分及其剖面成分分布,发现Au在表面偏析,并同已有实验结果进行了比较.     

Monte Carlo simulation of magnetic nanostructured thin films

Using Monte Carlo simulation, we have compared the magnetic properties between nanostructured thin films and two-dimensional crystalline solids. The dependence of nanostructured properties on the interaction between particles that constitute the nanostructured thin films is also studied. The result shows that the parameters in the interaction potential have an important effect on the properties of nanostructured thin films at the transition temperatures.     

Thermodynamics of Vacancies and Impurities at Grain Boundaries

The thermodynamics of vacancy and impurity adsorption at interfaces and grain boundaries (GBs) in solids is considered. Theoretical expressions are derived for the GB/interface free energy change caused by various levels of vacancy or impurity adsorption. This information is used to predict the behavior of vacancies at interfaces and GBs in a stress gradient and to forecast the effect of impurities on GB fracture strength. The latter predictions provide an interpretation of intergranular fracture behavior in terms of impurity adsorption and GB structural parameters such as GB width and value.     

The Lattice Model for Addressing Phenomenological Diffusion Problems Associated with Grain Boundaries

Mapping a phenomenological diffusion problem onto a lattice permits lattice-based random walk theory to address the problem. The solution is generally carried out using Monte Carlo methods. This paper reviews the substantial progress that has been made with this method for tracer diffusion associated with grain boundaries.     

On the Relationship Between Entropy and Enthalpy of Grain Boundary Segregation

An extensive study of anisotropy of grain boundary segregation in -iron, performed in the last decade, confirmed the existence of a linear relationship between entropy and enthalpy of solute segregation at individual grain boundaries. A thermodynamic analysis of this relationship is performed in the present work. It is shown that this dependence defines a compensation temperature and an entropy-like parameter. The compensation temperature is not necessarily connected with a phase transformation, but it represents exclusively a mean temperature at which all boundaries approach to a mean value of the Gibbs free energy of segregation. The most important consequences of this dependence are outlined: a reversed anisotropy of grain boundary segregation at temperatures above the compensation temperature, and a new method for the prediction of the enthalpy and entropy of solute segregation at individual grain boundaries.     

蒙特卡罗方法在径迹显微技术中的应用

径迹显微技术(PTA)是研究硼的晶界偏聚的行之有效的方法.本文运用蒙特卡罗方法建立了径迹固体探测器上蚀坑带宽度与晶界区域硼富集带实际宽度之间的对应关系.模拟计算结果表明,蚀坑带宽度受实际富集带宽度和晶界平面与磨面夹角2个因素影响.蚀坑带宽度随晶界硼富集带宽度的增加与晶界面与探测器平面夹角的减小而增加,利用本文程序计算结果,可根据蚀坑带宽度和晶界平面与磨面夹角更准确的获得实际富集带宽度.     

低能电子在固体表面背散射系数的直接Monte Carlo方法模拟

应用单次碰撞的直接Monte Carlo方法计算能量范围从100 eV~10 keV的电子在固体Al,Si,Au表面的背散射系数,其中低能电子在固体中的弹性散射和非弹性散射截面分别应用Mott散射截面和Born近似下的广义振子强度计算模型得到.通过与压缩历史Monte Carlo方法的模拟计算结果及实验值的比较,结果表明,对于100 eV~10 keV范围的低能区电子,采用直接方法计算得到的电子背散射系数与实验值符合较好,直接方法比压缩历史方法更适合于能量在10 keV以下的电子输运计算.     

半色调印刷品中光传播过程的蒙特卡罗模拟

基于蒙特卡罗方法思想,结合半色调印刷品网点的结构属性,提出一种研究半色调印刷品呈色性质的模拟方法。考虑光的粒子属性,以程序化语言描述光子在半色调印品中的传播历程,涵盖光子从入射到传播终止的全过程,体现承印物、油墨、网点形状以及面积率变化对光散射行为的影响。对175lpi的不同网点结构模拟结果表明:该算法能合理模拟光与印品相互作用,适用于光子在多种网点结构中的散射模拟。模拟后的光子能量及位置分布均能可视化显示,经统计分析可转化为反射率、光子分布,散射距离等信息,为半色调印品的微观研究及质量控制提供一种新思路。     

光学相干层析信号的模拟分析与计算

对传统的模拟介质散射响应函数的蒙特卡罗算法的计算过程进行了改进，提出光子不可分割的假设，这样可以避免人为选定光子被吸收阈值的不确定性；同时采用双曲线法模拟入射高斯光束，解决了对表面为非平面介质的传输信号进行模拟的问题.通过对盖玻片（平面）与眼角膜（曲面）的光学相干层析探测信号及层析图的数值模拟，并与相应实验结果进行比较，证实了该方法与假设的可行性. 关键词： 光学相干层析 蒙特卡罗法模拟 散射     

CdZnTe核探测器的蒙特卡罗模拟的初步研究

以CdZnTe核探测器的工作原理为依据,探测器内反应的随机性和反应产生的电子空穴对数目的统计规律为物理模型,应用Visual C + + 自行编制了蒙特卡罗模拟软件.模拟了γ射线在CdZnTe探测器中的响应能谱,并将模拟结果与实际器件的测试结果进行了比较讨论.模拟能谱与实际测得的能谱的主峰符合较好.此外,通过分析⁵⁷Co源辐照下探测效率与器件厚度的关系,可以推测探测效率达到最大时所对应CdZnTe探测器的理想厚度     

逆Compton散射的MonteCarlo模拟

研究模拟均匀、各向同性介质内的逆康普顿散射过程的Monte Carlo方法,分析电子速度分布乘抽样法和光子散射方向分布乘抽样法的抽样效率,完善电子速度分布的直接抽样法、光子散射能量分布的乘加抽样法.通过对这四种抽样方法抽样费用的分析和比较,得出各种方法的最适条件,该方法可以模拟更高能的辐射.     

Monte Carlo simulation of magnetic multi-core nanoparticles

In this paper, a Monte Carlo simulation is carried out to evaluate the equilibrium magnetization of magnetic multi-core nanoparticles in a liquid and subjected to a static magnetic field. The particles contain a magnetic multi-core consisting of a cluster of magnetic single-domains of magnetite. We show that the magnetization of multi-core nanoparticles cannot be fully described by a Langevin model. Inter-domain dipolar interactions and domain magnetic anisotropy contribute to decrease the magnetization of the particles, whereas the single-domain size distribution yields an increase in magnetization. Also, we show that the interactions affect the effective magnetic moment of the multi-core nanoparticles.     

浅表组织后向散射检测中偏振门的蒙特卡罗研究

已有实验表明偏振门和斜入射技术能有效地抑止深层散射光子,实现浅表组织光学特性的检测。采用蒙特卡罗方法,分析了斜入射、偏振门的特性,研究了组织光学参量和入射角等参量对平均探测深度的影响。结果表明,组织的各向异性因子和入射角对平均探测深度影响较大。当各向异性因子较小(小于0.8)或者入射角较大(大于1.4 rad)时,组织的平均探测深度能满足小于2倍平均自由程的要求。偏振门和斜入射技术均可使探测光子经历的散射次数和探测深度有明显减小,因此,结合偏振门和斜入射技术能够更有效地分辨来自浅层的信号光,抑止来自深层的背景光。     

MacPherson-Srolovitz晶粒长大速率方程的仿真验证

2007年MacPherson和Srolovitz联合推导出一个三维个体晶粒长大的准确速率方程,但并未给出实验或计算机仿真的验证.采用Potts模型Monte Carlo方法对该速率方程进行了大尺度仿真验证.结果表明,仿真数据与MacPherson-Srolovitz速率方程符合很好,从而初步证实了该速率方程,即三维晶粒长大速率是晶粒棱长和晶粒平均宽度的函数. 关键词： 三维晶粒长大 速率方程 Monte Carlo仿真     

不对称钴纳米环磁特性及涡旋态控制的蒙特卡罗模拟

利用Monte Carlo模拟方法研究不同外加磁场方向对不对称钴纳米环磁特性的影响.主要研究磁化反转过程中畴壁运动可控制机制、磁滞回线及涡旋态的形成.模拟结果表明:①不同的外加磁场方向对不对称钴纳米环在磁化反转过程中畴壁的运动和涡旋态的形成及稳定性有较大的影响;②可利用畴壁能的变化及外加磁场的方向控制纳米环畴壁的运动;③磁化反转过程中涡旋态的形成及稳定性存在明显的尺寸效应.     

具有表面弛豫的液体自扩散的Monte Carlo模拟

研究多孔介质中液体的自扩散行为能获得介质的微观结构信息,有助于了解介质中液体的传输性质.以具有不同孔隙大小的无限长圆柱体模型中的液体为对象,采用Monte Carlo随机行走方法,模拟存在表面弛豫时液体的自扩散系数和核自旋磁化强度随时间的变化,导出将NMR弛豫参数和随机行走参数联系在一起的表达式.结果表明:在快扩散区,液体的核自旋磁化强度随弛豫时间呈单指数衰减,且自扩散系数在短时情况下独立于表面弛豫率;在慢扩散区,液体的核自旋磁化强度衰减和自扩散系数在短时情况下均与表面弛豫率无关.模拟结果与理论分析相吻合,可用于求解介质的表面积与体积之比及孔径大小等结构信息.     

基于蒙特卡罗模拟的射束硬化校正方法

传统的射束硬化校正方法, 通常需要针对每一种材料测量该材料对射线的吸收曲线. 由于吸收曲线对实验条件有很大的依赖性, 每当改变X光机电压或者被测工件的材料等条件时,需要重新测量吸收曲线才能完成硬化校正过程. 这种方法费事费时. 本文提出了基于蒙特卡罗模拟计算物质吸收曲线的硬化校正方法. 实验中, 分别用本方法和传统的硬化校正方法对铝工件进行硬化校正, 经过比较, 确认本方法是有效的. 然后用该方法对不同材料(铝、铁和铜)的工件进行校正. 实验结果表明, 本方法能有效消除各种材料工件图像中的硬化伪影, 是快速的和切实可行的.     

The effect of second neighbour repulsion on fcc binary alloy phase diagrams: A Monte Carlo study

We report the results of the Monte Carlo simulation of the phase diagram of fcc binary alloys using a 3-D Ising model with nearest and next-nearest neighbour repulsive interactions. Calculations are carried out for a ratio of second- to first-neighbour interaction energies of 0.4. The resulting phase diagram contains three superstructures A₂B₂, A₂B and A₅B, each separated by a disordered fcc phase. There was no evidence for the formation of an A₃B phase. These results are in qualitative agreement with CVM results.