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1.
Study of theoretical tensile strength of Fe by afirst-principles computational tensile test 下载免费PDF全文
This paper employs a first-principles total-energy method to
investigate the theoretical tensile strengths of bcc and fcc Fe
systemically. It indicates that the theoretical tensile strengths
are shown to be 12.4, 32.7, 27.5~GPa for bcc Fe, and 48.1, 34.6,
51.2~GPa for fcc Fe in the [001], [110] and [111] directions,
respectively. For bcc Fe, the [001] direction is shown to be the
weakest direction due to the occurrence of a phase transition from
ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For
fcc Fe, the [110] direction is the weakest direction due to the
formation of an instable saddle-point `bct structure' in the tensile
process. Furthermore, it demonstrates that a magnetic instability
will occur under a tensile strain of 14%, characterized by the
transition of ferromagnetic bcc Fe to paramagnetic fcc Fe.
The results provide a good reference to understand the intrinsic
mechanical properties of Fe as a potential structural material in
the nuclear fusion Tokamak. 相似文献
2.
基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法(USPP),对不同掺杂情况的ZnO晶体几何结构分别进行了优化计算,从理论上给出了ZnO的晶胞参数,得到了ZnO的总体态密度(TDOS)和氮原子2p态的分波态密度(PDOS).计算结果表明:原胞体积随着掺杂比例的提高而逐渐减小;将氮铝按照2∶1的原子比例共掺可以使氮的掺杂浓度比只掺杂氮时明显提高,且随着铝在锌靶中掺入比例的增加,载流子迁移率提高,浓度增大,使得p型ZnO电导率提高,传导特性增强.
关键词:
共掺
p型传导
态密度
第一性原理 相似文献
3.
采用基于密度泛函理论的第一性原理计算方法研究了双层h-BN/Graphene的稳定性及其掺杂特性.研究发现,双层h-BN/Graphene能带结构在K点处有一个小的带隙,在费米能处有类Graphene的线性色散关系.通过施加应变和掺杂来调节带隙,发现掺杂后费米能级附近引入的新能级,主要是N原子的贡献,掺杂后的Na原子和N,C之间存在电荷转移,材料转变为金属性.电荷的转移、载流子密度的增加,在电子元器件中有重要的应用前景. 相似文献
4.
First-principles investigation of diffusion behaviours of H isotopes:From W(110) surface into bulk and in bulk W 下载免费PDF全文
<正>The diffusion behaviours of hydrogen(H),deuterium(D),and tritium(T) from W(110) surface into bulk and in bulk W are investigated using first-principles calculations combined with simplified models.The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface,along with a much reduced barrier of 0.06 eV for the reverse diffusion process.After H enters into the bulk,its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener,the diffusion pre-exponential factor of H is calculated to be 1.57×10-7 m2·s-1,and it is quantitatively in agreement with the experimental value of 4.1×10-7 m2·s-1. Subsequently,according to mass dependence((1/m)1/2) of H isotope effect,the diffusion pre-exponential factors of D and T are estimated to be 1.11×10-7 m2·s-1 and 0.91×10-7 m2·s-1,respectively. 相似文献
5.
Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium 下载免费PDF全文
We studied the energetic behaviors of interstitial and substitution carbon(C)/nitrogen(N) impurities as well as their interactions with the vacancy in vanadium by first-principles simulations. Both C and N impurities prefer the octahedral site(O-site). N exhibits a lower formation energy than C. Due to the hybridization between vanadium-d and N/C-p, the N-p states are located at the energy from-6.00 e V to-5.00 e V, which is much deeper than that from-5.00 e V to-3.00 e V for the C-p states. Two impurities in bulk vanadium, C–C, C–N, and N–N can be paired up at the two neighboring Osites along the 111 direction and the binding energies of the pairs are 0.227 e V, 0.162 e V, and 0.201 e V, respectively.Further, we find that both C and N do not prefer to stay at the vacancy center and its vicinity, but occupy the O-site off the vacancy in the interstitial lattice in vanadium. The possible physical mechanism is that C/N in the O-site tends to form a carbide/nitride-like structure with its neighboring vanadium atoms, leading to the formation of the strong C/N–vanadium bonding containing a covalent component. 相似文献
6.
We investigate the stability,diffusion,and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method,and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site.A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV.The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10~(-7) exp(0.72/kT).The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts’ law.The concentration of the nitrogen impurity is found to be 4.82×10~(-16) A~3 at a temperature of 600 K and a pressure of 1 Pa.A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site.There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV.We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten. 相似文献
7.
We investigate the stability, diffusion, and impurity concentration of nitrogen in intrinsic tungsten single crystal employing a first-principles method, and find that a single nitrogen atom is energetically favourable for sitting at the octahedral interstitial site. A nitrogen atom prefers to diffuse between the two nearest neighboring octahedral interstitial sites with a diffusion barrier of 0.72 eV. The diffusion coefficient is determined as a function of temperature and expressed as D(N)=1.66×10-7exp (-0.72/kT). The solubility of nitrogen is estimated in intrinsic tungsten in terms of Sieverts' law. The concentration of the nitrogen impurity is found to be 4.82×10-16 Å-3 at a temperature of 600 K and a pressure of 1 Pa. A single nitrogen atom can easily sit in an off-vacancy-centre position close to the octahedral interstitial site. There exists a strong attraction between nitrogen and a vacancy with a large binding energy of 1.40 eV. We believe that these results can provide a good reference for the understanding of the behaviour of nitrogen in intrinsic tungsten. 相似文献
8.
First-principles investigation on diffusion behaviours of H isotopes: From W(110) surface into bulk and in bulk W 下载免费PDF全文
The diffusion behaviours of hydrogen (H), deuterium (D), and tritium (T) from W(110) surface into bulk and in bulk W are investigated using a first-principles calculations combined with simplified models. The diffusion energy barrier is shown to be 1.87 eV from W(110) surface to the subsurface, along with a much reduced barrier of 0.06 eV for the reverse diffusion process. After H enters into the bulk, its diffusion energy barrier with quantum correction is 0.19 eV. In terms of the diffusion theory presented by Wert and Zener, the diffusion pre-exponential factor of H is calculated to be 1.57×10-7 m2·s-1, and it is quantitatively in agreement with experimental value of 4.1×10-7 m2·s-1. Subsequently, according to mass dependence (√1/m ) of H isotope effect, the diffusion pre-exponential factors of D and T are estimated to be 1.11×10-7 m2·s-1 and 0.91×10-7 m2·s-1, respectively. 相似文献
9.
Effects of H on Electronic Structure and Ideal Tensile Strength of W: A First-Principles Calculation 总被引:1,自引:0,他引:1 下载免费PDF全文
We investigate the structure, energetics, and the ideal tensile strength of tungsten (W) with hydrogen (H) using a first-principles method. Both density of states (DOS) and the electron localization function (ELF) reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable. The firstprinciples computational tensile test (FPCTT) shows that the ideal tensile strength is 29.1 GPa at the strain of 14% along the [001] direction for the intrinsic W, while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W. These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak. 相似文献
10.
Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have systematically investigated the theoretical mechanical properties of copper (Cu). The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young’s modulus E p , and Poisson’s ratio ν. 相似文献