金属纳米杆弹性模量的直接原子计算

用直接原子计算（分子动力学）的方法来模拟金属纳米杆的拉伸实验,得到纳米杆单向拉伸屈服前的真应力-应变曲线.金属单晶纳米杆屈服前的最大弹性应变约为0.01,应力应变关系表现为非线性弹性,拉伸模量随应变增大而提高,表现为明显的“应变刚化”行为.分析了产生这一现象的原因,主要是尺寸微小,内部无缺陷,弹性变形机理为晶格常数变化,而原子间相互作用势函数导数为增函数.小尺寸和表面效应也是导致纳米杆应变刚化的原因.

原子束计算全息片的设计与制作研究

在分析原子束计算全息片特点的基础上 ,提出采用罗曼Ⅲ型傅里叶变换计算全息图设计原子束计算全息片 ,给出设计步骤 ,然后提出采用电子束光刻编码矩孔图形 ,ICP各向异性刻蚀SiN薄膜的全息片制作方案 ,对全息片的制作工艺流程详细予以介绍 。

Ti-Al合金相结构与界面特性的电子显微分析及原子尺度计算模拟

对材料的相结构及缺陷的原子排布观察已在几何模型的基础上深入到物理本质,如相结构的稳定性及界面原子弛豫等．本文以比重轻、强度高的ＴｉＡｌ金属间化合物中的Ｔｉ２Ａｌ相及晶界结构为例,说明原子像观察与原子尺度的计算模拟可以提供更全面准确的结构信息．

基于OFI类镍氪原子参数计算

利用Cowan程序对类镍氪系统的原子参数进行了计算 ,通过自行编制的辅助程序将原来仅以麦克斯韦分布为基础的Cowan程序推广到适用于任意电子能量分布的情形。计算的原子参数主要包括类镍氪系统的能级、振子强度、自发辐射衰变速率、能级寿命等。

计算原子吸收分光光度法多元素同时测定

本文研究了用计算原子吸收分光光度法进行多元素同时测定的方法。利用火焰原子吸收法中的化学干扰效应，建立相应的关系函数，以标准增量法测定，非线性最小二乘法迭代求解，同时计算出主测元素和干扰元素的含量，从而实现了多元素的同时测定。

计算网格软件体系结构研究

从研究集成网格计算资源成为具有应用逻辑的复合计算出发,设计了一个新型的分布式软件体系结构—CGSA(Computing-GridSoftwareArchitecture)。CGSA以XML方式显性表达复合计算的组合逻辑,屏蔽了各计算源间的异构性,具有联邦管理自治、计算透明和完备、可扩展、负载平衡等特点。基于CGSA结构,可以充分利用网格计算能力,快速构造新的应用,同时也为集成企业旧的业务系统提供了新的方法。

集成多计算源的软件体系结构:IMSA

从研究集成网络计算资源成为具有应用逻辑的复合计算出发,设计了一个新型的分布式软件体系结构——IMSA。IMSA以XML显性表达复合计算的组合逻辑,屏蔽了各计算源间的异构性。基于IMSA结构,可以充分利用网络计算能力,快速构造新的应用,同时也为集 成企业旧的业务系统提供了新的方法。

量子计算研究现状与未来发展

量子计算乃至更为广泛的量子信息,是基于量子力学原理发展出来的概念与技术体系,涉及信息的本质及其处理。量子计算利用量子叠加、量子纠缠等资源进行信息编码和处理,已被证明在若干问题上具有相对于经典计算的极大优势,在实用化后将对信息及相关科技产生深远影响。本文概要回顾了量子计算的发展历史,如量子计算思想与概念的形成、重要理论及算法的发展以及应用情况;梳理总结了代表性的量子计算技术路线及其发展态势,如超导量子计算、分布式超导量子计算、光量子计算、囚禁离子量子计算、硅基量子计算及若干其他体系。着眼不同技术路线面临的共性问题,对我国量子计算领域未来发展提出建议:注重战略规划和布局,培养高水平研究团队,加强基础研究、核心技术、关键设备的自主研发。

原子分立能级和量子概念的物理本质

本文是作者“量子力学的新解释”数篇系列文章的第2篇。在第1篇即文献[1]的基础上,提出了新的量子观点、并用于对原子分立能级和量子概念的物理本质进行新的解释:指出原子内部可能存在尚未被认识的物理性质,是产生原子分立能级的原因,分立能级之间还是有连续能量存在。提出了“电子内力”、“粒子内力”、“综合内力”和“原子第一宇宙速度”等新假设,并用于重新计算具有连续能量的原子分立能级,计算数据与实验相符,说明计算所根据的理论是正确的。还为上述各种新的理论观点提供了实验根据。进一步的理论和实验方案将在以后的多篇论文中论述。

守恒法巧解有关金属与硝酸反应的计算题

硝酸与金属的反应很复杂，有关计算题单纯利用化学方程式进行计算非常繁琐，利用守恒法解一些此类计算题，可使复杂的问题简单化，起到事半功倍的效果。

First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties

The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states（DOS）, Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_（17）Al_（12）, Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_（17）Al_（12）, which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_（17）Al_（12） phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions.

A first-principles study on electronic structure and elastic properties of Al_4Sr, Mg_2Sr and Mg_(23)Sr_6 phases

The electronic structures and mechanical properties of Al4Sr, Mg2Sr and Mg23Sr6 phases were determined by the use of first-principles calculations. The calculated heat of formation and cohesive energy indicate that Al4Sr has the strongest alloying ability as well as the highest structural stability. The elastic parameters were calculated, and then the bulk modulus, shear modulus, elastic modulus and Poisson ratio were derived. The ductility and plasticity were discussed. The results show that Al4Sr and Mg2Sr phases both are ductile, on the contrary, Mg23Sr6 is brittle, and among the three phases, Mg2Sr is a phase with the best plasticity.

First-Principle Calculation of the Electronic Structure of Sb-Doped SrTiO_3

The electronic structure,including band structure,density of states （DOS）, and partial density of states of SrTi1-xSbxO3 with x = 0,0. 125,0.25,and 0.33 is calculated from the first principles of plane wave ultra-soft pseudo-potential technology based on density function theory. The calculated results reveal that due to the electron doping,the Fermi level moves into the conduction bands for SrTi1-xSbxO3 with x = 0. 125 and the system shows metallic behavior. In addition, the DOS moves towards low energy and the optical band gap is broadened. The wide band gap and the low density of the states in the conduction band result in the transparency of the films.

SrBi_4Ti_4O_(15)的化学键性质和铁电性研究

通过原子环境计算方法分析了正交相SrBi_4Ti_4O_(15)晶体内的键络结构、各原子的空间配位数及局域团簇结构.在此基础上,结合晶体分解理论将SrBi_4Ti_4O_(15)晶体分解为多个二元赝晶体,根据化学键介电理论计算得到各赝晶体所对应化学键的有效价电子密度、离子性等化学键性质.通过键偶极矩建立了铁电体自发极化强度与化学键性质之间的关系,求得正交相SrBi_4Ti_4O_(15)沿a轴方向的自发极化强度为28.03μC/cm^2,与实验结果和其他理论计算值符合较好.

量子电脑,人类新目标

据专家预测,大约在2030年,个人桌上电脑的主机将不会再使用芯片与半导体。这是新一代的量子电脑,它应用的是玄妙的量子原理。量子电脑的运算速度可能比目前个人电脑奔腾Ⅲ芯片快10亿倍,可以在一瞬间搜寻整个互联网,可以轻易破解任何安全密码。这绝非科学幻想。由于微芯片上半导体物理特性的局限。传统电脑中央处理器的发展已经接近极限。支持现有电脑的半导体技术,是把电子视为粒子作为它的工作基础的。然而电子和光子一样具有波粒二象性。当它活动空间较小时,例如当集成电路线宽小于0.

First-principles calculation of structural and elastic properties of Pd_(3-x)Rh_xV alloys

The structural stability, electronic and elastic properties of Pd3-xRhxV alloys with L12 and D022 structures were investigated theoretically by the first-principles calculations. The results reveal that with the increase of Rh content, the unit cell volume of Pd3-xRhxV alloys with L12 and D022 structures decreases, and the structure of Pd3-xRhxV alloys tends to transform from D022 to L12. The elastic parameters such as elastic constants, bulk modulus, shear modulus, elastic modulus, and Poisson ratio, were calculated and discussed in details. Electronic structures were also computed to reveal the underlying mechanism for the stability and elastic properties.

Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.

Duality Computing in Quantum Computers

In this letter,we propose a duality computing mode,which resembles particle-wave duality property whena quantum system such as a quantum computer passes through a double-slit.In this mode,computing operations arenot necessarily unitary.The duality mode provides a natural link between classical computing and quantum computing.In addition,the duality mode provides a new tool for quantum algorithm design.

The optimal time-frequency atom search based on a modified ant colony algorithm

this paper, a new optimal time-frequency atom search method based on a modified ant colony algorithm is proposed to improve the precision of the traditional methods. First, the discretization formula of finite length time-frequency atom is inferred at length. Second; a modified ant colony algorithm in continuous space is proposed. Finally, the optimal time- frequency atom search algorithm based on the modified ant colony algorithm is described in detail and the simulation experiment is carried on. The result indicates that the developed algorithm is valid and stable, and the precision of the method is higher than that of the traditional method.

First Principles Investigation of Electronic Property and High Pressure Phase Stability of SrnN

An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The elec- tronic properties of Stun show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants.