碳纳米管增强铝基复合材料电子理论研究

采用自行开发计算机软件，建立了铝晶粒大角度重位点阵晶界模型及碳纳米管与铝金属的界面结构，利用递归法计算了纳米碳管增强铝基复合材料的电子结构参数(铝晶界、铝与纳米管界面及纳米管的结构能，体系费米能级等). 计算结果表明：Σ为5的晶界结构能最低，比较稳定；纳米碳管在铝晶粒的晶界处与铝形成的界面结构能较低，复合材料中纳米碳管主要分布在铝晶粒的晶界处；铝提高纳米碳管的结构能，降低纳米碳管的稳定性，增强碳管的物理化学活性，且管口处的碳原子稳定性较差，易与周围环境中的原子结合生成稳定结构. 关键词： 电子结构 晶界 铝复合材料 纳米管     

镁/镀镍碳纳米管界面特性电子理论研究

建立了复合材料中（镀镍）碳纳米管/镁界面原子集团模型,采用递归法计算了界面电子结构.计算表明：镀镍碳纳米管与镁形成的界面结构能、原子结合能较低,镍能够加大纳米管/基体界面结构的稳定性,促进界面结合强度的提高;在界面镍镀层中镁原子的相互作用能为正,说明镍镀层中的镁原子相互排斥,不能形成原子团簇,具有有序化倾向,形成起到强化界面作用的有序相;碳、镁原子在未镀镍碳纳米管与镁的界面格位能较高,降低界面稳定性,因而界面比较脆弱.碳纳米管镀镍后,镍使界面处镁、碳的格位能大幅降低,界面稳定性增强. 关键词： 复合材料 纳米管 电子结构 界面     

Nb掺杂对TiO2/NiTi界面电子结构影响的第一性原理计算

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Nb掺杂对TiO₂/NiTi界面电子结构的影响.体系生成能的计算结果表明,4种TiO₂/NiTi界面结构中,NiTi中Ti原子和TiO₂中O原子相邻的界面,即Ti/O界面的生成能最大,结构最稳定.在Ti/O界面结构优化的基础上,态密度、电荷分布以及集居数的计算结果均表明：Nb原子取代界面上的Ti原子后,界面原子之间的结合力增强,且界面附近的基体和氧化层中原子之间的相互作用也增加,有利 关键词： NiTi金属间化合物 2/NiTi界面')" href="#">TiO₂/NiTi界面 电子结构 第一性原理计算     

Nb-Al合金高温氧化机理

通过自编软件建立了铝氧化膜与基体铌界面的原子集团模型,用递归法计算了合金的原子埋置能、原子结合能等电子参数,从电子层面分析铌合金高温氧化机理.研究表明:铝通过晶界扩散偏聚在合金表面,并与氧结合生成致密的Al2O3氧化膜,阻挡氧向铌基体扩散.晶界和稀土元素能提高氧化膜与基体间的原子结合能,增加其界面的结合强度,加强氧化膜与基体铌间的黏附性.因此,通过在合金中添加稀土元素或细化合金晶粒均能提高铌合金的抗高温氧化性能.     

Fe-Cr-Al合金氧化膜形成机理电子理论研究

通过自编软件建立了Fe-Cr-Al合金表面、氧化膜/基体界面模型,采用递归法计算了合金元素在Fe-Cr-Al合金表面、氧化膜/基体界面的环境敏感镶嵌能、亲和能、结合能、态密度等电子结构参数.从电子层次系统研究了Fe-Cr-Al合金氧化膜的形成机理、稀土元素和杂质硫对氧化膜形成过程及黏附性的影响机理.研究表明Fe-Cr-Al合金中Al的偏聚驱动力远大于Y,Cr.氧化初期氧从合金表面向合金内部扩散,合金内部Al向合金表面扩散,使合金形成富铝、氧表面层;氧与Al间的亲和力较大（亲和能低）,氧原子容易与Al结合生成Al₂O₃保护膜;合金中加入Y后,Y在合金表面偏聚,抑制Al向合金表面扩散,氧化膜的横向生长得到有效控制,从而避免氧化膜皱褶形貌的发生,提高氧化膜的黏附性;合金内部的S通过扩散汇集在基体/氧化膜界面,S使界面区原子的总能增高,总态密度降低,减小了界面的稳定性,进而削弱氧化膜与合金基体的结合力. 关键词： 电子结构 高温氧化 Fe-Cr-Al合金     

Mg-Zr合金微观组织电子结构研究

用递归法计算了α-Mg与α-Zr的结构能、原子结合能，Mg/Zr界面能与Mg的表面能，Mg中Zr及Zr中Fe，Mn，Si，H等杂质原子相互作用能，Mg，Zr原子态密度及其在合金中的电荷变化. 计算发现，在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近，从而界面电子环境与Mg相似，为Mg形核生长提供有利条件；α-Zr的结构能、原子结合能低于相应的α-Mg，且Mg/Zr界面能低于Mg的表面能，从能量角度合理解释了Zr先于Mg从Mg熔体析出，并作为异质核心细化Mg晶粒的实验现象. 原子相互作用     

Mg-Zr合金微观组织电子结构研究

用递归法计算了α-Mg与α-Zr的结构能、原子结合能,Mg/Zr界面能与Mg的表面能,Mg中Zr及Zr中Fe,Mn,Si,H等杂质原子相互作用能,Mg,Zr原子态密度及其在合金中的电荷变化. 计算发现,在晶体中与Mg态密度差别很大的Zr在Mg/Zr界面却与Mg趋于相近,从而界面电子环境与Mg相似,为Mg形核生长提供有利条件;α-Zr的结构能、原子结合能低于相应的α-Mg,且Mg/Zr界面能低于Mg的表面能,从能量角度合理解释了Zr先于Mg从Mg熔体析出,并作为异质核心细化Mg晶粒的实验现象. 原子相互作用 关键词： 电子结构 晶粒细化 Mg合金     

Nb掺杂对TiO2/NiTi界面电子结构影响的第一性原理计算

采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Nb掺杂对TiO2/NiTi界面电子结构的影响.体系生成能的计算结果表明,4种TiO2/NiTi界面结构中,NiTi中Ti原子和TiO2中O原子相邻的界面,即Ti/O界面的生成能最大,结构最稳定.在Ti/O界面结构优化的基础上,态密度、电荷分布以及集居数的计算结果均表明:Nb原子取代界面上的Ti原子后,界面原子之间的结合力增强,且界面附近的基体和氧化层中原子之间的相互作用也增加,有利于促进NiTi合金抗氧化性能的提高.     

碳掺杂闭口硼氮纳米管场发射第一性原理研究

运用第一性原理研究了闭口硼氮纳米管（BNNT）顶层掺碳体系（C@BNNT）的电子场发射性能.结果表明：随外电场增强,C@BNNT电子结构变化显著,态密度（DOS）向低能方向移动;碳原子的局域态密度（LDOS）在费米能级附近明显增大;赝能隙、最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能隙减小;体系电荷移向帽端.DOS,HOMO/LUMO及Mulliken电荷分析一致表明,与BNNT相比,C@BNNT电子场发射性能显著改善,且C@BN_moreNT性能更优. 关键词： 碳掺杂 硼氮纳米管 电子场发射 第一性原理     

Sc在Al-Zn-Mg-Cu超高强铝合金中作用机理的电子理论研究

通过晶胞平移获得Al-Zn-Mg-Cu合金中α-Al,Al₃Sc及η相原子集团模型,采用自编软件建立α-Al/液态Al界面、α-Al/Al₃Sc界面原子团模型.用递归法计算合金中各组织的态密度、结合能、费米能级,合金元素Sc与空位相互作用能等电子参数.依据电子参数解释合金晶粒细化、腐蚀的物理本质.研究表明： Al₃Sc从液态金属析出时释放的能量比α-Al从液态金属析出时所释放的能量少,可先于α-Al从液态金属中析出;且α-Al 关键词： 电子结构 腐蚀 超高强Al合金     

Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction

A supercell of a nanotube heterojunction formed by an (8, 0) carbon nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory (DFT). The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and --0.03eV, respectively.     

Fe掺杂碳纳米管吸附甲硝唑的第一性原理计算

甲硝唑(MNZ)的滥用对水环境造成了严重的污染.本文采用第一性原理计算的方法,研究了单壁碳纳米管(CNT)和Fe掺杂碳纳米管(Fe-CNT)对MNZ的吸附作用.分别计算了单壁CNT和Fe-CNT与MNZ的吸附结构、吸附能、电子轨道、电荷转移、态密度等.结果表明原始CNT对MNZ吸附作用较弱,而Fe-CNT与MNZ的相互作用明显增强.因此,Fe-CNT有望成为吸附水中污染物MNZ的候选材料.     

Electronic transport through superlattice-like disordered carbon nanotubes

We introduce a simple method for investigating electronic transport in pure and superlattice-like disordered carbon nanotubes (SDCNTs). This model reduces the numerical calculation time and enables us to use the transfer matrix method to investigate transport in a carbon nanotube (CNT). Therefore, we consider an SDCNT device attached to metallic CNT leads, taking into account the disorder effect. Our calculations are based on the tight-binding model and the transfer matrix method. We concentrate on the localization length and density of sates (DOS) for various strengths of disorder. Our numerical results show a nearly steplike dependence of the localization length on energy at small disorder concentration. By controlling the disorder concentration and wire length, this kind of system can explain the extended states from the localized states. Our results can serve as a base for developments in designing nano-electronic devices.     

First principles modeling of boron-doped carbon nanotube sensors

We investigated the interactions between two different geometrical configurations of single-walled carbon nanotubes and boron atoms using first-principle calculations within the framework of the density functional theory. With the aid of ab initio calculations, we introduced a new type of toxic gas sensor that can detect the presence of CO, NO and H₂ molecules. We proved that the dopant concentration on the surface of the nanotube plays a crucial role in the sensitivity of this device. Furthermore, we showed that small concentrations of dopants can modify the transport and electronic properties of the single-walled carbon nanotube and can lend metallic properties to the nanotube. Band-gap narrowing occurs when the nanotube is doped with boron atoms. The emerged new energy level near the Fermi level upon boron doping clearly indicates the coupling between the p orbital of the boron atom and the large p bond of the carbon nanotube. We also predicted a weak hybridization between the boron atoms and the nanotube for the valence-band edge states; this weak coupling leads to conducting states around the band gap.     

Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes

Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface—Sc atom binding energy is substantially lower.     

ZA27合金晶界处铁、稀土元素的有序化与交互作用

为从理论上揭示铁、稀土元素在锌铝合金晶界处的行为本质，建立了ZA27合金中α相大角度重位点阵晶界模型，利用递归法(Recursion)计算了晶界的电子结构(状态密度、费米能级、结构能).用晶界结构能定义合金的团簇能(有序能)，并计算了偏聚铁及稀土晶界的团簇能.计算结果表明：铁、稀土元素在锌铝合金晶界处团簇能为正值，不能形成团簇，具有有序化倾向，趋于形成稳定的金属间化合物.铁与稀土元素在晶界形成负电中心，降低晶界的费米能级. 关键词： 稀土 晶界 电子结构 有序化     

ELECTRONIC PROPERTIES OF CARBON NANOTUBES WITH A PENTAGON-HEPTAGON PAIR DEFECT

The features of energetics and electronic properties of carbon nanotubes, containing a pentagon-heptagon pair (5/7) topological defect in the hexagonal network of the zigzag configuration, are investigated using the extended Su-Schriffer-Heeger model based on the tight binding approximation in real space. Our calculations show that this pentagon-heptagon pair defect in the nanotube structures is not only responsible for a change in nanotube diameter, but also governs the electronic behaviour around Fermi level. Furthermore, we have calculated the densities of states of the (9,0)-(8,0) and (8,0)-(7,0) systems. For the (9,0)-(8,0) system, a narrow gap exists in the vicinity of the Fermi energy. In contrast, for the (8,0)-(7,0) system, a little peak of the density of states occurs at the Fermi energy. These can be attributed to the addition of a pair of pentagon-heptagon defects in the interface between two isolated carbon nanotubes.     

The effect of hydrogen and oxygen atoms on the adsorbed gallium inside defective carbon nanotubes

The adsorption of single gallium atoms on the inner walls of single-walled carbon nanotubes with hydrogen/oxygen-saturated monovacancies are studied by using the density functional theory method. When the monovacancy is saturated by the hydrogen or oxygen atom, the gallium atom prefers to adsorb on the top of the center of a pentagon ring, and the binding energy between the gallium atom and carbon nanotube is significantly lower as compared to the case with a pure monovacancy. In addition, the results of the density of states show that the states originating from the adsorbed gallium atoms shift toward lower energy when the carbon atoms with dangling bonds are saturated by hydrogen or oxygen atoms. Meanwhile, these states have no contribution to the states near the Fermi levels.     

Boron carbon nanotube superlattices: Geometry, electronic structure and quantum conductance

The stable boron carbon nanotube superlattices (BCNTSLs) that are constructed by periodically connecting carbon nanotube (CNT) and boron nanotube (BNT) with different lengths and diameters are predicted by employing the density functional first-principles calculations. The geometrical and electronic structures as well as quantum conductance of BCNTSLs are studied. It is found that the superlattices can be metallic or semiconducting depending on tube diameters and the ratio of BNT to CNT segments in a periodic unit. The confined states in the superlattice are observed. The present study could offer a useful way for designing some functional nanodevices.