原子晶格

We have discussed the changes of spin density and atomic charge on B-site as the crystal parameters are individually expanded or compressed from 0.02% to 0.2%(and, from 0.5%~5.5%).

单晶格及双晶格的计算中，虽然随著晶格膨胀或压缩的维度的增加，Mn中的电子自旋密度和原子电荷的变化均趋缓，但整体而言电子自旋密度仍然受到晶格参数的高度影响。

In this thesis we have studied the lattice vibration of one dimensional atomic chain, researched the lattice vibration and the location of the localized modal while adding the impurity atom.

本文主要对一维原子链的晶格振动以及加入杂质原子后晶格的振动情况与局域振动模的分布情况进行了细致的研究。

It turns out that such single-crystal ingots are no longer good enough for the job: they have too many" defects," dislocations in the atomic lattice that hamper the silicon's ability to conduct and otherwise cause trouble during chip manufacture.

然而这样一颗单晶棒已经不足以满足工作需求：它们有太多「陷」布在原子晶格之间，这会影响矽的导电能力，而且会在晶片制造过程中带来麻烦。

The result also indicated that variation in atomic neighbour distance with concentration is about 40 percent and 20 percent, respectively, for ionic bond and covelent bond solid solutions, compared with that expected by the near neighbour vegard's law, while in the metallic bond solid solutions, this exceeds 50 percent, even reaches 80 percent 〓 so.

用虚晶格近似模型来描述固溶体中的原子近邻结构是不恰当的，然而原子近邻距的加权平均却与VCA值一致，这说明固溶体晶胞参数随成分的变化规律是由原子近邻距随成分的变化规律所决定的。

Crystal lattice constants are close to other experiment results. Three kinds of chemical bonds exist among Mg and B atoms, between magnesium and boride is ionic bond and metallic bond is the predominant interaction in the layer formed by magnesium atoms. A strong covalent bond in the form of sp2 hybrid between boride atoms is the most important factors which can affect the transition temperature of MgB2. Population analysis clearly shows that electrons are transferred from Mg to B, as a result, the electron-phonon coupling in the layer of B is very strong.

规范保守赝势的计算结果表明，晶格常数与实验值误差在很小的范围内，分析了引起MgB2(001)面结构超导转变时电子浓度和偏态密度的变化情况，发现构成该超导体结构的成键有3种，着重从结构的电子浓度变化分析了其超导特性，六角蜂窝状结构中硼原子间相互作用为sp2杂化的共价键，镁原子和硼原子之间是离子键结合，镁原子层是金属键结合，镁原子的价电子部分转移到硼原子的pz轨道，部分电子为镁原子层共用。

Lowenergy ion/surface interactions play an important and sometimes dominant role in controlling film microstructure and/or microchemistry.

近表面层的原子仍保持其原平面晶格构型，但受再构表面的影响，越近最表面层，原子在晶格平衡位上的热振动振幅越大。

Therefore, in order to trace the origin of contribution of the various Co sites to the magnetocrystalline anisotropy of the Co-sublattice, a special attention is paid to the relationship between the evolution of anisotropy of the compounds and the preferred site occupation of non-magnetic atoms over the four available crystallographic sites in the Co sublattice.

因此，本文重点讨论了Co次晶格各向异性演化与非磁性替代原子浓度的关系，以探讨非磁性替代原子在Co次晶格四个不同晶位择优占位对Co次晶格各向异性的影响。

Treating the anharmonic terms of potential energy as perturbations,and employing the formulas for atomic displacements and Hamiltonian in phonon occupation number representation ,the formulas for thermal expansion coefficients of crystal nano-wires are derived and the numerical calculations are carried out in this paper.

将原子间相互作用势的非谐项作为微扰，运用声子数表象中的晶格原子振动位移和晶格振动哈密顿公式，推导了纳米晶体线的热膨胀系数公式，并进行了数值计算。

At the same time,a tension stress is applied on theγ′phase interfaces along the direction parallel to the stress axis,which results in the lattice expansion ofγ′phase to trap the Al,Ta atoms with the bigger radius.This brings out the accumulation of the solute atoms to form the N-type rafted structure.Al,Ta atoms with bigger radius diffuse to the {100} plane to form the linked bond of the heterogeneous atoms and the stable stacking mode,this is a main reason of promoting the transformation ofγ′phase into the N-type rafted structure.And the change of the strain energy density in different interfaces of the cubical-likeγ′phase is thought to be the driving force of the elements diffusion and theγ′phase directional growth during creep.

拉伸蠕变期间，类立方γ\'相中与施加应力轴垂直的界面受水平切应力，使晶格收缩可排斥较大半径的Al、Ta原子；与应力轴平行的界面受拉伸张应力，使晶格扩张可诱捕较大半径的Al、Ta原子，由此引起的原子偏聚形成γ\'相是自由能降低的过程；其中，较大半径的Al、Ta原子扩散迁移至{100}晶面，形成异类原子结合键及稳定的堆垛方式，是促使γ\'相形成N-型筏状结构的主要原因；而γ\'相不同界面的应变能密度变化是元素扩散及γ\'相定向粗化的驱动力。

In chapter 7 the photoassociation process inside an optical lattice is investigated. A scheme of controling the atom-molecule transformation process by sweeping the Raman laser frequency is proposed. With this scheme, the atom-molecule superposition state and coherent molecular output can be obtained.

在第七章，我们会考察光学晶格上的光子离解过程，并提出利用激光扫频的方法对光学晶格上的原子一分子相互转换过程进行控制，以得到稳定的原子一分子叠加态并实现分子相干输出的方案。

This one mode pays close attention to network credence foundation of the businessman very much.

这一模式非常关注商人的网络信用基础。

Cell morphology of bacterial ghost of Pasteurella multocida was observed by scanning electron microscopy and inactivation ratio was estimated by CFU analysi.

扫描电镜观察多杀性巴氏杆菌细菌幽灵和菌落形成单位评价遗传灭活率。