Study of theoretical tensile strength of Fe by afirst-principles computational tensile test

This paper employs a first-principles total-energy method to investigate the theoretical tensile strengths of bcc and fcc Fe systemically. It indicates that the theoretical tensile strengths are shown to be 12.4, 32.7, 27.5~GPa for bcc Fe, and 48.1, 34.6, 51.2~GPa for fcc Fe in the [001], [110] and [111] directions, respectively. For bcc Fe, the [001] direction is shown to be the weakest direction due to the occurrence of a phase transition from ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For fcc Fe, the [110] direction is the weakest direction due to the formation of an instable saddle-point `bct structure' in the tensile process. Furthermore, it demonstrates that a magnetic instability will occur under a tensile strain of 14%, characterized by the transition of ferromagnetic bcc Fe to paramagnetic fcc Fe. The results provide a good reference to understand the intrinsic mechanical properties of Fe as a potential structural material in the nuclear fusion Tokamak.     

Measurement-induced disturbance between two atoms in Tavis-Cummings model with dipole dipole interaction

Quantum correlation, measured by measurement-induced disturbance （MID）, between two two-level atoms is investi- gated in detail in Tavis-Cummings model with dipole--dipole interaction （DDI）. We find that MID can be determined only by the dipole-dipole interaction between the two atoms when the cavity and atoms are at resonance. Moreover, DDI will have different effects on MID for two different kinds of initial states.     

金属铁中空位团簇演化行为的相场研究

构建了一个定量化的相场模型, 用于研究金属铁(Fe)中空位团簇的演化行为. 基于理想气体自由能函数构造了体系的总能量, 并给出了将相场模型中的计算参数与实验数据相结合的方法. 此相场模型能够定量描述空位团簇在金属Fe中生长和粗化的过程以及晶界对于空位团簇演化过程的影响. 这些结果为进一步研究金属Fe中氢/氦等杂质原子与空位之间的相互作用及其演化行为提供了途径. 关键词： 铁 空位团簇 演化 相场方法     

半导体量子点形成临界尺寸的定量预测

半导体量子点是一类具有显著量子效应的零维量子结构,自组的模型系统,表现为Stranski-Krastanov型生长.其特征为,当超过3-4个Ge单原子层（浸润层）时,则由二维层状生长转变为三维岛状生长.Ge/Si量子点是初期形成的与衬底共格无位错的三维岛,岛表面由{105}晶面组成.文章作者利用第一性原理计算和介观理论模拟相结合的连续式多尺度（sequential multi-scale）方法,第一次对纯Ge和GeSi合金量子点在Si（001）表面的成核临界尺寸进行了定量的理论预测,同时研究了岛边缘的应力不连续对量子点稳定性的影响,实现了对Ge/Si量子点的形成和稳定性定量的理论研究。     

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。     

钨中氢同位素热脱附实验的速率理论模拟研究

本文采用基于速率理论的模拟方法研究钨材料中氢同位素氘的热脱附谱. 热脱附数据来源于520 K下受等离子体辐照的多晶钨, 入射离子能量为40 eV, 剂量为1× 10²⁶ D/m². 通过调节速率理论中的俘获能、俘获率等参数, 最终获得与实验相符合的热脱附拟合谱. 拟合结果表明, 钨中俘获的氘存在于三种俘获态, 俘获能分别为1.14 eV, 1.40 eV和1.70 eV, 相应脱附温度峰值为500 K, 600 K和730 K. 这三个俘获能分别应对应于第一原理计算得到的空位俘获第3–5个氢原子的俘获能(含零点振动能修正)、空位俘获第1–2个氢原子的俘获能, 空位团簇对氢原子的俘获能. 模拟结果表明, 在本辐照实验条件下, 钨中空位及空位团簇是氘在钨中的主要俘获态.     

Effects of H on Electronic Structure and Ideal Tensile Strength of W: A First-Principles Calculation

We investigate the structure, energetics, and the ideal tensile strength of tungsten （W） with hydrogen （H） using a first-principles method. Both density of states （DOS） and the electron localization function （ELF） reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable. The firstprinciples computational tensile test （FPCTT） shows that the ideal tensile strength is 29.1 GPa at the strain of 14% along the [001] direction for the intrinsic W, while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W. These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak.     

Sr偏析Al晶界结构的第一性原理计算

采用基于密度泛函理论和局域密度近似的第一性原理赝势方法,计算了纯Al晶界和杂质Sr偏析Al晶界的原子结构和电子结构.结果表明Sr偏析引起了晶界膨胀和晶界处电子密度的大幅度降低,从而导致晶界结合力的减弱.这应为Sr杂质偏析引起的Al晶界脆化的主要根源所在. 关键词： Al晶界 Sr 杂质偏析 第一性原理计算     

Effects of chromium on structure and mechanical properties of vanadium:A first-principles study

Stability and diffusion of chromium （Cr） in vanadium （V）, the interaction of Cr with vacancies, and the ideal me- chanical properties of V are investigated by first-principles calculations. A single Cr atom is energetically favored in the substitution site. Vacancy plays a key role in the trapping of Cr in V. A very strong binding exists between a single Cr atom and the vacancy with a binding energy of 5.03 eV. The first-principles computational tensile test （FPCTT） shows that the ideal tensile strength is 19.1 GPa at the strain of 18% along the [100] direction for the ideal V single crystal, while it decreases to 16.4 GPa at a strain of 12% when one impurity Cr atom is introduced in a 128-atom V supercell. For shear deformation along the most preferable { 110} （111） slip system in V, we found that one substitutional Cr atom can decrease the cleavage energy （7cl） and simultaneously increase the unstable stacking fault energy （]＇us） in comparison with the ideal V case. The reduced ratio of ]＇cl/]＇us in comparison with pure V suggests that the presence of Cr can decrease the ductility of V.     

Al晶界的第一性原理拉伸试验

基于密度泛函理论和局域密度近似的第一性原理方法，进行了Al晶界的第一性原理拉伸试验.得到Al晶界的理论拉伸强度为9.5 GPa，对应的应变为16%.根据价电荷密度、键长和原子构型随应变的变化，我们证实断裂发生在晶界面，其特征是所有界面键的断裂.同时还发现在周围原子键的数目减少的情况下，界面重构的Al-Al原子键具有共价键的性质.因此Al晶界依然保持着较高的界面强度. 关键词： Al晶界 第一性原理拉伸试验 理论拉伸强度