The first-principles study on the doping effect of Re in Ni3A1

Using first-principles density function for molecules method (DMol) and discrete variational method (DVM) based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong A1 site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

Local electronic structure and magnetic properties of （Ga,Cr）N

Modern electronic devices utilize the charge degree of freedom of electrons to process information in semiconductors and the spin degree of freedom to store information in magnetic materials. For example, inte- grated circuits and high–frequency devices …     

金刚石单空位的分子动力学模拟

用分子动力学方法模拟了金刚石中单空位的最近邻原子和次近邻原子的弛豫过程,计算所用的碳原子间相互作用势为Tersoff多体经验势.结果表明,单空位的最近邻原子是向外弛豫的,平均弛豫幅度约为2×10     

金属Al、Cu钝化机理电子理论研究

通过计算机编程建立水吸附Al和Cu的模型,利用实空间的Recussion方法分别计算了Al和Cu被H2O吸附前后系统的状态密度和能量变化,及表面金属原子与其近邻原子间的键级积分,并将两个计算结果进行比较.从结果中分析,金属原子的电子转移到H2O分子的O原子上.水吸附金属表面后,状态密度有所下降,次表面原子几乎不受影响,系统总能降低,系统变稳定.H2O使金属表面化学活性降低,并从键级积分计算结果中讨论了Al和Cu钝化膜的形成机理:水通过氧与金属表面原子成键后,表面金属原子与次表面原子作用增强,水中氧和氢原子相互作用改变的不同导致形成不同的钝化膜.     

Cr含量对Fe3Al合金电子结构及力学性能影响的第一性原理

采用基于密度泛函理论的第一性原理方法研究了Cr含量对DO3-Fe3 Al合金电子结构及力学性能的影响.通过计算掺杂前后体系的形成热和结合能明确Cr在超晶胞模型中的占位;通过计算各体系的弹性模量、布居、态密度及差分电荷密度揭示了Cr对Fe3 Al合金力学性能影响的微观机制.结果表明:含量为3.125 at.％时,Cr优先...     

掺杂对Al(111)面氧分子吸附性能影响

为了揭示掺杂对Al(111)面O2吸附性能影响规律。采用基于密度泛函理论（Density Functional Theory, DFT）的第一性原理计算方法，通过构建模型以及设置计算参数，计算得到了不同O原子覆盖度下Ni、Mn、Si掺杂对应Al(111)面吸附O2的吸附能、功函、Bader电荷、差分电荷密度、以及态密度。研究表明：当氧原子覆盖度较低情况下，纯铝表面吸附能绝对值最大，转移电子数最多，原子之间存在相互作用并主要由最外层电子轨道决定。当氧原子覆盖度增大至3/8时，掺杂表面吸附能大于纯铝表面，掺杂促进了Al(111)面吸附氧分子。结果表明：Al(111)面吸附氧分子的能力不仅与掺杂元素有关，还与各表面O原子的覆盖度有关，当O原子覆盖度较低时，Mn、Si、Ni掺杂抑制了O2吸附，当覆盖度较高时，Ni、Mn、Si掺杂促进了O2吸附。     

First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube

The effects of Si doping on geometric and electronic structure of closed carbon nanotube （CNT） are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level （Er） increases due to the Si-doping and the non-occupied states above the Er go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.     

γFe—N合金中N—Fe的交互作用

利用基于第一原理的离散变分法（DVM）计算了γFe-N合金的电子结构,分析了N-Fe间的交互作用。计算得到间隙N分别与周围不同近邻的4种Fe原子的平均键级,通过比较它们随点阵畸变化后发现,N-Fe（1）的键级大于另外3种键级,说明γFe-N合金中N与置换原子的交互作用主要集中在N与最近邻原子之间。并结合态密度、价轨的电子占据数和电子密度对其进行了综合分析。     

Cu含量对γ-Ni相影响的第一性原理

基于第一性原理赝势平面波方法,从原子尺度上分析了Cu元素含量的变化对镍基合金基体相γ-Ni相的影响.计算了掺杂前后不同体系的晶胞总能量、形成热、结合能、态密度以及电荷密度,分析了掺杂前后不同体系的稳定性.结果表明:Cu原子的掺杂使γ-Ni相的形成热和结合能的绝对值降低,并且随着掺杂浓度的增大,形成热和结合能的绝对值也相应降低,表明Cu的掺杂降低了体系的稳定性,Cu含量越高体系的稳定性越差; Cu的掺杂降低了体系的硬度、抗变形能力以及原子间的定向键和结合能力,使体系的延性降低.引起这些变化的本质原因是Cu原子的掺杂改变了体系中Ni原子周围的电荷分布以及电荷间的相互作用.计算结果与实验结果的趋势相一致.     

Re对Ni和Ni3Al 结构稳定性影响的分子动力学模拟研究

应用分子动力学方法模拟研究了Re在Ni和Ni3Al中的分布及其对材料微结构的影响.研究发现,Re的添加量影响Ni和Ni3Al晶体中空位的产生,但Re在Ni中对体系结构的破坏程度小于其在Ni3Al中占据Ni位时的程度.在Ni中,Re添加量较少且增大空位比时,其结构依然能保持稳定;随着Re数目的增多,空位比的增大,其影响逐渐变得明显.Re在Ni3Al中占据Ni,Re含量或空位比较小时,结构皆会出现局部不稳定.随着Re添加量的增多,结构的破坏程度加剧.然而Re占据Ni3Al中的Al位时其结构并未发生明显的变化,直至Re的添加量大至1%和空位比增至1%～1.5%时体系中才出现局部不稳定.相比而言,Re置换Al比置换Ni时对体系结构的影响较弱,在Ni3Al中Re占据Al位比占据Ni位更稳定.     

t′次近邻跃迁对角分析光电子谱的影响

以SDW波模拟赝能隙,基于具有自旋密度波(SDW)和d-波超导对称性(DSC)的Hub bard唯象模型,同时考虑近邻、次近邻跃迁效应,在平均场近似下计算谱函数及态密度,研究赝能隙和次近邻跃迁(t′)对ARPES的影响。发现考虑次近邻跃迁后得到的结果与铜氧化物高温超导体的性质符合的更好。     

NiAl晶体中点缺陷的模拟

利用嵌入原子法（ＥＡＭ）势函数,通过分子静态弛豫方法ＮｉＡｌ合金中各种点缺陷的形成能进行了模拟计算。结果表明,从点缺陷的形成能来看,在ＮｉＡｌ晶格中很难形成Ｎｉ反位置缺陷,而Ａｌ原子亚点阵位置总是被占据。当合金富Ｎｉ时,Ｎｉ占据Ａｌ位置形成Ａｌ的反位置缺陷;当合金富Ａｌ时,形成Ｎｉ空位。点缺陷周围原子的位移情况及双空位形成能与空位之间间距的关系的研究表明,随着两个空位之间距离的增大,其交互作用逐渐     

Alloying effects of refractory elements in the dislocation of Ni-based single crystal superalloys

The alloying effects of W, Cr and Re in the [100] (010) edge dislocation cores (EDC) of Ni-based single crystal superalloys are investigated using first-principles based on the density functional theory (DFT). The binding energy, Mulliken orbital population, density of states, charge density and radial distribution functions are discussed, respectively. It is clearly demonstrated that the addition of refractory elements improves the stability of the EDC systems. In addition, they can form tougher bonds with their nearest neighbour (NN) Ni atoms, which enhance the mechanical properties of the Ni-based single crystal superalloys. Through comparative analysis, Cr-doped system has lower binding energy, and Cr atom has evident effect to improve the systemic stability. However, Re atom has the stronger alloying effect in Ni-based single crystal superalloys, much more effectively hindering dislocation motion than W and Cr atoms.     

过渡金属元素X(X=Ni,Ti,V)掺杂对Mg17Al12合金结构的影响

【目的】提高镁铝(Mg-Al)合金材料的储氢性能。【方法】基于密度泛函理论的平面波赝势方法,对过渡金属元素X(X=Ni,Ti,V)掺杂Mg_(17)Al_(12)合金体系的生成焓、电子结构、态密度、电荷密度等进行理论计算研究。【结果】过渡金属元素X替代合金中Mg元素的能量较低,其中Ni的掺杂性能较好;Ni的加入改善了Mg_(17)Al_(12)的储氢性能。且随着Ni浓度的升高,Mg_(17)Al_(12)合金的体积逐渐减小,总态密度峰值依次增大。【结论】过渡金属元素X(X=Ni,Ti,V)的掺杂可使镁铝合金的稳定性得到提升,与实验结果相符。     

Theoretical study on Fe-Al clusters: geometric structure, bonding law and electronic structures

Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results.     

Al掺杂4H-SiC第一性原理计算及二次离子质谱分析

本文采用基于密度泛函理论的第一性原理计算,使用CASTEP软件建立了4H-SiC重掺杂模型,对通过激光辐照固态Al膜制备的p型重掺杂4H-SiC薄膜的晶体结构和电子结构进行了计算分析,研究获得不同浓度Al掺杂4H-SiC的能带结构和态密度.结果表明,随着Al原子掺杂浓度的增大,辐照样品禁带宽度随之减小,费米能级进入价带,体现出p型半导体的特征.结合二次离子质谱测试分析,得到Al掺杂浓度随辐照层深度的变化规律,Al掺杂浓度在30 nm范围内较为均匀,约为1×10^20cm^-3.证明KrF准分子激光可以实现4H-SiC之Al原子重掺杂,随着深度的增加,激光能量密度逐渐降低,4H-SiC内Al原子掺杂浓度相应降低.验证了激光辐照Al膜掺杂所制备4H-SiC样品的p型半导体特征,得到了Al掺杂浓度随激光辐照深度的变化规律.     

考虑近邻和次近邻车辆影响的单车道元胞自动机模型

提出了一种考虑当前车辆前方两个车辆影响的单车道元胞自动机模型,根据双倍视距模型的思想修改了NaSch模型的加减速规则.计算机模拟表明,本文提出的模型能够呈现真实交通中观察到的一些复杂交通流现象,如时走时停波等,且最大流量和临界密度比NaSch模型更接近真实交通流的测量值.此外模拟结果表明通过参数调整可使车辆间保持一定的安全间距行进.最后,还讨论了近邻车辆的敏感系数和次近邻车辆的敏感系数的影响.模拟结果表明,固定任何一个参数的值,最大流量都会随另一个参数的增大而增加,对流量的影响显著,说明近邻车辆的影响大于次近邻车辆的影响.     

Fe、Co、Ni掺杂磷烯的第一性原理研究

本文基于第一性原理研究了Fe、Co、Ni在P位吸附和掺杂磷烯的稳定性、能带结构、态密度以及差分电荷密度分布.结果表明:在吸附体系中,Co在P位的吸附的稳定性强于Fe、Ni吸附体系;在掺杂体系中,Fe、Co、Ni在P位掺杂的的稳定性较强的是Ni掺杂体系.Fe、Co、Ni在P位吸附磷烯,可以较好的调控能带结构,从而得到可控性能的半导体材料.在P位掺杂Fe、Co、Ni原子的带隙值分别为0.52、0.56和0.4eV.在Fe、Co、Ni掺杂位点上,近邻的两个磷原子周围出现了电子聚集的现象;原因在于Fe、Co、Ni的4s轨道上都有两电子,而非金属的磷原子较容易得到电子.     

<Emphasis Type="Italic">Ab initio</Emphasis> study of the effects of Ag/Mn doping on the electronic structure of LiFePO<Subscript>4</Subscript>

Based on density functional theory （DFT） of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li（Fe1-x）PO4 （Me = Ag/Mn, x = 0-0.40） are calculated by plane wave pseudo-potential method using Cambridge serial total energy package （CASTEP） program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands （CBs） due to the Ag doping. The Li（Fe1-xAgx）PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands （CBs）, which is ascribed to the interaction between Mn（3d） electrons and Fe（4s） electrons. The intensity of the partial density of states （PDOS） near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li（Fe1-xMnx）PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

六角晶格中的次近邻d+id超导配对对称性

To explore electron correlation-driven superconductivity in doped graphene, we use constrained path quantum Monte Carlo method to study magnetic correlation and superconducting pairing correlation in t-U-V Hubbard model on a honeycomb lattice．At half-filling this system shows strong antiferromagnetic correlation．Antiferromagnetic correlation increases with Coulomb interaction U, but is suppressed with the nearest neighbor interaction V．Away from half-filling, next-nearest-neighbor d+id pairing symmetry dominates at low doping compared to other pairing symmetries, and is insensitive to small nearest-neighbor interaction V．A larger V will, however, significantly suppress next-nearest-neighbor d+id superconducting pairing correlation．These results may lead to further understanding of superconductivity states in twisted bilayer graphene．