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91.
Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 (111){011} and 1/2 (111){112} edge dislocations (EDs) in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 (111){011} and 1/2 (111){112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively (b is the magnitude of the Burgers vector). The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe. 相似文献
92.
Enhancement of water permeation across nanochannels by partial charges mimicked from biological channels
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In biological water channel aquaporins (AQPs), it is believed that the bipolar orientation of the single-file water molecules inside the channel blocks proton permeation but not water transport. In this paper, the water permeation and particularly the water-selective behaviour across a single-walled carbon nanotube (SWNT) with two partial charges adjacent to the wall of the SWNT are studied by molecular dynamics simulations, in which the distance between the two partial charges is varied from 0.14 nm to 0.5 nm and the charges each have a quantity of 0.5 e. The two partial charges are used to mimic the charge distribution of the conserved non-pseudoautosomal (NPA) (asparagine/proline/alanine) regions in AQPs. Compared with across the nanochannel in a system with one +1 ε charge, the water permeation across the nanochannel is greatly enhanced in a system with two +0.5 e charges when charges are close to the nanotube, i.e. the two partial charges permit more rapid water diffusion and maintain better bipolar order along the water file when the distance between the two charges and the wall of SWNT is smaller than about 0.05 nm. The bipolar orientation of the single-file water molecules is crucial for the exclusion of proton transfer. These findings may serve as guidelines for the future nanodevices by using charges to transport water and have biological implications because membrane water channels share a similar single-file water chain and positive charged region at centre and provide an insight into why two residues are necessitated in the central region of water channel protein. 相似文献
93.
Plasma doping is the candidate for semiconductor doping. Accurate simulation of the doping technology is needed for the advanced integrated circuit manufacturing. In this paper, the plasma doping process simulation is performed by using the localized molecular dynamics method. Models that involve the statistics of the implanted compositions, angles and energies are developed. The effect of the model on simulation results is studied. The simulation results about the doping concentration profile are supported by experimental data. 相似文献
94.
本文分析了经典分子动力学(Molecular Dynamics)技术在模拟厚度在纳米量级的单晶硅薄膜平行于薄膜平面方向的热导率时出现的用难,指出精确计算薄膜表面附近处的原子运动状态对于单晶硅纳米薄膜面向热导率的分子动力学模拟具有重要意义,并在此基础上提出采用基于分子动力学和预处理共轭梯度法(Preconditioned conjugate Gradients)的Ab Initio方案模拟面向热导率。 相似文献
95.
利用分子动力学模拟技术研究了金属间化合物Cu3Au熔体的双体分布函数g(r)在快速凝固条件下随温度的变化情况,结果表明,Cu3Au降温至700K时第二峰已发生劈裂,液态金属中已经产生了非晶态;用键对分析技术详细考察了Cu3Au中微观组团随温度的演化特点,液体中的键对数及多面体数与温度的关系都表明,Cu3Au在向非晶转变的过程中,的确发生了微观结构组态的变化,其中以液体中的缺陷多面体随温度变化最为剧烈.非晶不是过冷液态的"冻结". 相似文献
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借助于Tersoff势函数和分子动力学模拟技术研究了室温下500eV的能量粒子硼(4个)和氮(8个)共掺入金刚石晶体中所引起的损伤区域内晶体微细观结构的变化特征以及后续加热退火晶体结构的演变特征.结果表明:随着掺入原子数目的增加,受影响的区域范围渐渐增大,12个粒子全部注入金刚石晶体后局部影响区域的半径达0.68nm,损伤区域中心的三配位原子数增加而四配位数原子数量减少.加热退火过程中损伤中心区域的原子发生扩散,部分原子的扩散距离达到4个晶格间距.加热退火使损伤区域中心原子间的平均键长趋于金刚石结构的键长.退火后薄膜中注入的杂质原子向表面扩散引起应力分布产生变化,杂质原子经过一系列的扩散过程能够到达空位的位置,减少薄膜中空位数量,减小晶格畸变程度,原子向表面扩散引起应力产生重新分布,薄膜中应力峰值的峰位向薄膜表面发生移动,局部应力集中程度降低.通过不同退火温度的比较发现低温下退火(800℃)更有利于空位的运动和晶格损伤的恢复从而提高晶格质量.
关键词:
金刚石共掺杂
分子动力学
退火 相似文献
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