原子格

Because the atomic lattice structure of gallium nitride is better matched to sapphire than it is to silicon making LEDs on silicon without distortions has proved extremely tricky.

由于镓 氮化合物的原子格结构和"蓝宝石"的匹配要比它同硅的匹配效果好所以不进行弯曲来进行 LED灯泡的生产被证明是极其精明的。

Because the atomic lattice structure of gallium nitride is better matched to sapphire than it is to silicon, making LEDs on silicon without distortions has proved extremely tricky.

由于氮化镓的原子格栅结构能更好的与蓝宝石匹配，所以在硅片上不发生变形地制造发光二极管就特别难以把握。

In the third chapter, we adopted a model in which atomic chain is connected with two reservoir and buffer Layer. Non-equilibrium Atomistic Green's Function method is adopted to study the model. And we study the influence of reservoir and buffer layer on heat transport.

第三章，我们采用了接有热库和缓冲层纳米链模型，采用非平衡原子格林函数法来研究一维链在有热库和缓冲层连接的情况下对系统热输运的影响。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ′(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ′(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ′(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ′(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al—Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al—Li键， Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由于Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ′(Al3Li)亚稳相的前兆结构和生长胚胎；由于Al-Li-空位有序偏聚晶胞的Al—Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ′(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由于Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

The results show: the strongest bond is the Al-Al bond in the segregated cell without containing vacancy, where the Al atomic covalence radius is greater than that of Li atom in the cell; while the strongest bond is the Al-Li bond in the segregated cell containing vacancy, and the Al atomic covalence radius in the cell is less than that of Li atom. Since the difference of electronagativity between the Al and Li atoms is obvious, it is inclined to formed the Al-Li segregated cell of short range order structure in the condition of vacancy present. The short range order structure containing vacancy is probably the embryo or precursor structure of the metastable phase δ'(Al3Li). Because the strongest covalent bond in the Al-Li-vacancy segregated cell in alloy formed in quenching is the main strength reason for supersaturated solid solution of alloy. The bond net of succeeding precipitation of δ'(Al3Li) has the picture of anisotropic Al-Al bonding and the bond intensity enhanced. Since the δ'(Al3Li) is coherence with matrix, the bond net strength is enhanced by the precipitation of δ'(Al3Li) and so strengthen the alloy.

计算结果表明：不包含空位的偏聚晶胞的键络最强键为Al-Al键，其中Al原子的共价半径较Li原子的共价半径要大；而含空位的偏聚晶胞的最强键为Al-Li键，Al原子的共价半径要比Li原子的共价半径要小；在空位存在的情况下，由於Al原子与Li原子的电负性相差明显，促使Al和Li原子结合，倾向形成Al-Li短程序结构偏聚区，这种含空位的短程序结构很可能就是δ'(Al3Li)亚稳相的前兆结构和生长胚胎；由於Al-Li-空位有序偏聚晶胞的Al-Li键络比基体键络要强许多，因此，淬火过程中合金生成的Al-Li-空位偏聚晶胞对合金过饱和固溶体起主要强化作用；后续析出的δ'(Al3Li)亚稳相键络各项异性显著，键络强度明显提高；由於Al3Li与基体共格，其大量均匀弥散析出起到提升基体整体键络强度，同样对合金产生强化作用。

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。

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。

Based on the atomic interaction potential with the embedded atom, molecular dynamics simulation was used to study the variation of Cu（001） surface caused by a Cu adatom and the hopping barriers of another Cu adatom in its vicinity.

采用嵌入原子方法的原子间相互作用势，利用准静态分子动力学模拟研究了Cu原子在Cu（001）表面吸附所导致的基体晶格畸变以及对其附近的另一个吸附原子自扩散行为的影响。

The theoreti cal results show that in Al-rich region of the ordered TiAl alloy,the surplus a toms of Al which occupy the lattices of Ti will decrease the energy of the syste m,in favour of the stability of γ-TiAl phase,while in the Ti-rich region, the surplus atoms of Ti which occupy the lattic of Al will increase the energy o f the system,which disfavors the stability of γ-TiAl phase,and favors the formation of new phase.

理论结果表明有序的γ-TiAl相在富 Al区，多余的Al原子占据Ti的格点后，系统能量降低，有利于γ-TiAl相的稳定性，而在富Ti区，多余的Ti原子占据Al的格点后，将使所有的Ti原子的能量增大，使系统能量升高，不利于γ-TiAl相的稳定性，而有利于新相的形成。

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。

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。