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.     

Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study

The effects of helium （He） on the sliding and mechanical properties of a vanadium （V） E5（310）/[001] grain boundary （GB） have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m^2, 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.     

刚体力学教学中的心理学探讨

本文用思维导图形式总结了质点力学的知识结构,并用类比法比较分析了刚体定轴转动的知识结构。从心理学中认知发展理论和学习迁移理论出发,探讨物理课程中刚体力学教学的学习迁移过程,同化和顺应的认知过程,试图从心理学的角度,为物理课程教学提供参考,帮助学生建立良好的认知发展和学习迁移的方法,克服刚体力学教学中的学习难点。     

Physical properties of FePt nanocomposite doped with Ag atoms:First-principles study

L10FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order–disorder transition temperature of the nanocomposite is higher than 600℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters,formation energy, electronic structure, atomic magnetic moment and order–disorder transition temperature of L10FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10FePt. The special quasirandom structures(SQSs) for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order–disorder transition temperatures are 1377℃ and 600℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The saturation magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively,indicating that the magnetic property of the doped system is almost unchanged.     

计算物理课程的本研协同建设

随着信息技术的快速发展和学科间不断交叉渗透,作为与理论物理和实验物理并列的第三种研究物理现象和规律的方法,计算物理变得越来越重要.然而,由于学科发展相对较晚以及学科自身的一些特点,本科生和研究生的计算物理课程教学尚未形成较成熟的体系.本文主要介绍北京航空航天大学本科生和研究生计算物理课程协同建设的探索和实践情况.本科生课程定位于掌握计算物理的基础理论知识和解决物理问题的案例实践,课程教学小班化;研究生课程定位于构建计算物理坚实的专业基础和宽广的知识结构,突出专业性和前沿性,重视计算实践能力,并开设计算物理二级学科平行课.本文主要介绍了从课程内容、教学方式和考核手段等方面进行的协同建设的探索与实践,这项探索使得本科生和研究生课程在内容、结构和方式上具有连续性和统一性.     

过渡族BCC金属晶格动力学的改进分析型EAM模型

应用改进分析型EAM多体势,运用晶格动力学理论,具体计算了7种过渡族bcc金属(Cr,Fe,W,Mo,Ta,V,Nb)的[100],[110]和[111]三个晶向声子谱和比热.将计算结果与实验值进行了比较,较Johnson势有很大提高;并从方向性键合角度对符合情况进行了分析.     

用分析型嵌入原子方法计算Pd-Au合金的热力学性质

用修正的分析型嵌入原子方法计算了PdAu二元合金系的稀溶解热、形成焓、表面能和表面聚集能,并将计算的热力学性质与实验结果或第一性原理计算结果进行了比较.