基于第一原理计算拟合Ti,Si,N原子间作用势

为了实现时Ti-Si-N纳米薄膜的原子尺度仿真,本文根据第一原理计算结果,采用Morse势对Ti,Si,N之间作用势进行拟合,并利用TiN二维拉伸模型进行验证.拟合结果表明,采用简单作用势拟合第一原理结果,此方法简单有效,为将来对Ti-Si-N纳米复合材料的仿真奠定了基础.     

Ni,Al及其合金的一种嵌入原子势

嵌入原子势在金属材料的结构及其物性的计算机模拟方面仍然有着重要的作用.针对面心立方结构的镍、铝及其合金,我们拟合了一种简单形式的嵌入原子势.势参数的拟合使用了相应材料的晶格常数,结合能、空位形成能以及三个弹性常数C_(11),C_(12),C_(44).除了一些高频部分的合理偏差之外,使用拟合的势参数得到的声子谱与实验结果符合良好.此外,得到的状态方程也与第一原理的理论结果很好地符合,说明了此嵌入原子势的可靠性.     

金和银的晶格反演势的构建及应用

如何确定精确的原子间作用势一直是模拟计算的重要基础问题. 以面心立方金属金和银为对象, 采用第一性原理方法, 分别得到金和银的晶格内聚能-原子距离曲线及基态原子能曲线. 根据陈-莫比乌斯(Chen-Möbius)晶格反演理论和自编程序, 得到了精确的反演对势曲线. 对该曲线进行拟合, 通过比较不同势函数的拟合结果, 提出了双指数型的势函数解析式, 并得到具有全局性且高精度的拟合效果. 为了验证反演势的有效性, 利用反演势结果计算了金和银的声子谱并与Sutton-Chen提出的嵌入原子势和第一性原理计算得到的声子谱做比较. 分析表明, 反演势能够合理反映原子间的相互作用. 最后, 利用得到的结果, 计算了金和银的热膨胀系数和弹性模量等物理量, 计算结果与实验数据基本符合, 表明构建的金和银的反演势是准确有效的.     

Ⅱ-Ⅵ族化合物原子间两体势的第一性原理研究

本文采用基于第一性原理的Hartree-Fork (HF)方法和密度泛函理论(DFT)计算了CdS、CdSe、CdTe、HgTe等Ⅱ-Ⅵ族化合物的两体相互作用势,并与实验数据进行了比较.分析了计算中基组对计算结果的影响,以及各种近似方法的优缺点.采用Lennard-Jones势、Born-Mayer势和Morse势函数分别对势能值进行拟合,结果表明采用Morse势拟合的势能曲线与计算结果符合最好,说明普遍应用于共价分子的Morse势也同样适用于对Ⅱ-Ⅵ族二聚体的两体势描述.     

铂纳米颗粒生长和表面结构的理论预测

本文应用最近所建立的凝结势模型[2009物理学报583293;2009J.Chem.Phys.130164711]来确定铂纳米颗粒的表面结构,利用分子动力学模拟验证了该模型的可靠性.基于该模型所进行的第一性原理计算表明,各种形状的铂颗粒表面都以fcc的(111)面为主(约80%),(100)面形成的概率约10%,该结果与已有实验观测相符合.由于凝结势计算简单,该模型应是一种从理论上确定纳米颗粒表面结构的简便方法.     

金属熔体黏度与结构相关性的分子动力学模拟

运用EAM(embed atom method)作用势，采用非平衡分子动力学模拟获得Al熔体的偶分布函数与黏度数值随温度的变化曲线，偶分布函数的计算结果与实验值符合得较好.对模拟所得到的黏度数据编程实现黏度的Arrhenius公式拟合，得到激活能E.并利用模拟所得到的黏度值及激活能对Lennard-Jones(L-J)作用势进行修正，获得黏度与偶分布函数及原子间相互作用势之间的关系式，两条黏度拟合曲线与分子动力模拟结果符合得比较好，说明拟合程序的编写是比较成功的，实现了对L-J作用势的修正.该研究为金属及合金原子间相互作用势的建立提供了新的思路. 关键词： 非平衡分子动力学模拟 L-J作用势修正 Al熔体 结构与黏度相关性     

石墨烯-纳米探针相互作用有限元准静态计算

纳米尺度探针是研究纳米薄膜材料的重要工具.针对纳米探针和石墨烯相互作用有限元模型静态计算中难以收敛的困难,应用动态显式算法通过间歇式探针进给方式进行能量耗散,得出静态计算结果.模型中界面作用力由界面黏结能和原子间作用势导出并植入Abaqus软件中界面作用子程序,实现对石墨烯、探针,基体系统内相互作用的仿真计算.通过对比计算结果和实验数据,对实验结果给出了一致性解释.     

一种周期库仑作用势优化法的改进

利用简单多项式基组拟合变化平缓的长程作用部分,并增加多个限定条件以提高优化势与库仑势的局部重合度,对Natoli优化法进行改进.在不增加计算复杂度的前提下,得到平均偏差明显降低的优化势;建议优化时划分r空间与k空间的准则取k_cr_c ≥ 15.在稠密液氢分子模拟中,优化法获得的能量及压力均小于Natoli法与Ewald法的结果.     

Murrell-Sorbie势下He-HCl碰撞体系微分散射截面的研究

根据在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,作者采用Murrell-Sorbie势函数形式拟合了He原子与HCl分子相互作用的各向异性势,并与其它势模型进行了比较;然后采用公认的精确度较高的CC近似方法计算了He-HCl碰撞体系的微分散射截面,总结了非弹性微分散射截面的变化规律.研究表明:采用拟合的各向异性势计算的微分散射截面与实验结果符合得很好.拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子相互作用的机制有一定的参考价值.     

He-HF碰撞体系相互作用势及散射截面的理论研究

首先以与散射数据和实验结果符合较好的BFW势为依据,拟合了He-HF碰撞体系相互作用的ESMSV势,并与其它势进行比较,验证了拟合势的可靠性;然后采用密耦近似方法计算了不同势下He原子和基态HF分子碰撞的散射截面,并将计算结果与散射实验数据作了比较;最后研究了该碰撞体系散射截面的变化规律.研究表明:拟合势能较好地描述He-HF系统相互作用的基本特征.     

Copper diffusion in Ti-Si-N layers formed by inductively coupled plasma implantation

Ternary Ti-Si-N refractory barrier films of 15 nm thick was prepared by low frequency, high density, inductively coupled plasma implantation of N into Ti_xSi_y substrate. This leads to the formation of Ti-N and Si-N compounds in the ternary film. Diffusion of copper in the barrier layer after annealing treatment at various temperatures was investigated using time-of-flight secondary ion mass spectrometer (ToF-SIMS) depth profiling, X-ray diffractometer (XRD), field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX) and sheet resistance measurement. The current study found that barrier failure did not occur until 650 °C annealing for 30 min. The failure occurs by the diffusion of copper into the Ti-Si-N film to form Cu-Ti and Cu-N compounds. FESEM surface morphology and EDX show that copper compounds were formed on the ridge areas of the Ti-Si-N film. The sheet resistance verifies the diffusion of Cu into the Ti-Si-N film; there is a sudden drop in the resistance with Cu compound formation. This finding provides a simple and effective method of monitoring Cu diffusion in TiN-based diffusion barriers.     

Generalized Uncertainty Principle and Correction Value to the Kerr Black Hole Entropy

Recently, there has been much attention devoted to resolving the quantum corrections to the Bekenstein-Hawking black hole entropy. In particular, many researchers have expressed a vested interest in the coefficient of the logarithmic term of the black hole entropy correction term. In this paper, we calculate the correction value of the black hole entropy by utilizing the generalized uncertainty principle and obtain the correction term caused by the generalized uncertainty principle. Because in our calculation we think that the Bekenstein-Hawking area theorem is still valid after considering the generalized uncertainty principle, we derive that the coefficient of the logarithmic term of the black hole entropy correction term is positive. This result is different from the known result at present. Our method is valid not only for single horizon spacetime but also for spin axial symmetric spacetimes with double horizons. In the whole process, the physics idea is clear and calculation is simple. It offers a new way for studying the entropy correction of the complicated spacetime.     

Microstructure, mechanical properties, and oxidation resistance of nanocomposite Ti-Si-N coatings

Ti-Si-N coatings with different silicon contents (0-12 at.%) were deposited onto Si(1 0 0) wafer, AISI M42 high speed steel, and stainless steel plate, respectively. These coatings were characterized and analyzed by using a variety of analytical techniques, such as XRD, AES, SEM, XPS, nanoindentation measurements, Rockwell C-type indentation tester, and scratch tester. The results revealed that the hardness was strongly correlated to the amount of silicon addition into a growing TiN film. The maximum hardness of 47.1 GPa was achieved as the Si content was 8.6 at.%. In the mechanical and oxidation resistance measurements, the Ti-Si-N coatings showed three distinct behaviors. (i) The coatings with Si contents of no more than 8.6 at.% performed good adhesion strength quality onto the HSS substrates. (ii) The fracture toughness of the coatings decreased with the increase in Si content. (iii) The Ti-Si-N coating with 8.6 at.% Si showed the excellent oxidation resistance behavior. The cutting performance under using coolant conditions was also evaluated by a conventional drilling machine. The drills with Ti-Si-N coatings performed much better than the drills with TiN coating and the uncoated drills.     

Generalized Uncertainty Principle and Black Hole Entropy of Higher-Dimensional de Sitter Spacetime

Recently, there has been much attention devoted to resolving the quantum corrections to the BekensteinHawking black hole entropy. In particular, many researchers have expressed a vested interest in the coefficient of the logarithmic term of the black hole entropy correction term. In this paper, we calculate the correction value of the black hole entropy by utilizing the generalized uncertainty principle and obtain the correction term caused by the generalized uncertainty principle. Because in our calculation we think that the Bekenstein-Hawking area theorem is still valid after considering the generalized uncertainty principle, we derive that the coefficient of the logarithmic term of the black hole entropy correction term is positive. This result is different from the known result at present. Our method is valid not only for four-dimensional spacetimes but also for higher-dimensional spacetimes. In the whole process, the physics idea is clear and calculation is simple. It offers a new way for studying the entropy correction of the complicated spacetime.     

The influence of diffraction in microinterferometry and microtomography of optical fibers

Interferometric measurement of two- and three-dimensional refractive index distribution in optical fibers is numerically simulated with the use of wavefront calculation method based on Hyugens–Fresnel principle. The calculation is performed for two models of fibers: homogenous and step-index multi-mode fiber. The simulation is aimed at determination of errors caused by diffraction artifacts due to microdimensions of tested objects and the presence of boundaries of media with different refractive indices. The result of simulation is methodology of increasing the accuracy of measurement in selected areas of measurement field/volume. The simulation outcomes are confirmed by the experiment.     

Image encoding based on coherent superposition and basic vector operations

A new method for image encryption based on optical coherent superposition and basic vector operations is proposed in this paper. In this encryption, the original image can be directly separated into two phase masks (PMs). One is a random phase mask (RPM) and the other is a modulation of the RPM by the original image. The mathematical calculation for obtaining the two PMs is quite simple and direct resulting from the simple principle of optical coherent superposition. The arbitrarily selected RPM can be treated as the encrypted result while the PM can be taken as the key for decryption. With this technique, the same encrypted result can be obtained for different images with the same size while the keys for decryption are different. The encryption can be performed digitally and the decryption can be performed optically or digitally. The security of the proposed method is discussed and computer simulation results are presented to verify the validity of proposed method.     

Generalized Uncertainty Principle and Black Hole Entropy of Higher-Dimensional de Sitter Spacetime

Recently, there has been much attention devoted to resolving the quantum corrections to the Bekenstein-- Hawking black hole entropy. In particular, many researchers have expressed a vested interest in the coetticient of the logarithmic term of the black hole entropy correction term. In this paper, we calculate the correction value of the black hole entropy by utilizing the generalized uncertainty prlnciple and obtain the correction term caused by the generalized uncertainty principle. Because in our calculation we think that the Bekenstein-Hawking area theorem is still valid after considering the generalized uncertainty principle, we derive that the coefficient of the logarithmic term of the black hole entropy correction term is positive. This result is different from the known result at present. Our method is valid not only for four-dimensional spacetimes but also for higher-dimensional spacetimes. In the whole process, the physics idea is clear and calculation is simple. It offers a new way for studying the entropy correction of the complicated spacetime.     

GaN/AlN半导体异质结带阶超原胞法计算

为了对GaN/AlN异质结电子结构有更为深入的认识,采用超原胞模型,对其进行了基于密度泛函理论的第一性原理计算.结果发现GaN/AlN为突变同型异质结,价带顶带阶为0.62eV,与实验值很接近.通过使用常用的平均键能法、平均势法和芯态法三种近似方法对GaN/AlN带阶的计算,比较得出,超原胞法虽然计算量较大,但能够给出异质结界面附近更为详细的信息,这一点其他三种近似方法无法得到,但他们也能够得出与实验值基本一致的带阶参量.     

GaN/AlN半导体异质结带阶超原胞法计算

为了对GaN/AlN异质结电子结构有更为深入的认识,采用超原胞模型,对其进行了基于密度泛函理论的第一性原理计算.结果发现GaN/AlN为突变同型异质结,价带顶带阶为0.62eV,与实验值很接近.通过使用常用的平均键能法、平均势法和芯态法三种近似方法对GaN/AlN带阶的计算,比较得出,超原胞法虽然计算量较大,但能够给出异质结界面附近更为详细的信息,这一点其他三种近似方法无法得到,但他们也能够得出与实验值基本一致的带阶参量.