First-principles study on the effects of V, Nb, Cd, Ag, Ge and Sb doped in Al2CuMg phase of Al–Zn–Mg–Cu alloy

2021 ◽  
pp. 2150478
Author(s):  
Bingkang Li ◽  
Junkai Wang ◽  
Chuan-Hui Zhang
Keyword(s):  
First Principles ◽  
Performance Optimization ◽  
Density Functional ◽  
Covalent Bond ◽  
Mg Alloys ◽  
Partial Density ◽  
Theoretical Understanding ◽  
Cu Alloy ◽  
Sb Doping ◽  
And Performance

The [Formula: see text] phase (Al2CuMg) is an important strengthening phase for the Al–Zn–Cu–Mg alloys, which are widely used in the aerospace and transportation industries. First-principles calculations based on the density functional theory were used to investigate the effects of doping V, Nb, Cd, Ag, Ge and Sb elements on the [Formula: see text] phase. The results demonstrate that Ag atom can spontaneously dope into the [Formula: see text] phase. Ge and Sb doping can improve the toughness and plasticity of the [Formula: see text] phase. And doping Ge, V or Nb can reduce the anisotropy of the Al2CuMg phase. The hardness of the Nb, V, Cd and Ag doped structures become larger than that of the pristine structure. The results of orbital hybridization in the partial density of states (PDOS) and the distribution in electron density difference (EDD) confirmed that the effect of doping elements and Al atoms has the greatest impact on the performance of the system, and the strength of the covalent bond of the system affects the main aspects of brittleness. This study provides a better theoretical understanding of the doped [Formula: see text] phase, providing guidance for improved composition design and performance optimization of Al–Zn–Cu–Mg alloys.

Site occupation, phase stability, crystal and electronic structures of the doped S phase (Al2CuMg)

2016 ◽  
Vol 30 (24) ◽  
pp. 1650165 ◽  
Author(s):  
Jianglong Gu ◽  
Huimin Gu ◽  
Yuchun Zhai ◽  
Peihua Ma
Keyword(s):  
Performance Optimization ◽  
Electronic Structures ◽  
Density Functional ◽  
S Phase ◽  
Mg Alloys ◽  
Theoretical Understanding ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
And Performance ◽  
Impurity Elements

The S phase (Al2CuMg) is an important strengthening phase for the Al–Cu–Mg alloys, which are widely used in the aerospace and transportation industries. The commonly added alloying elements (Mn, Ti, Zr) and the impurity elements (Fe and Si) in the Al–Cu–Mg alloys are always found in the S phase. First-principles calculations based on the density functional theory (DFT) were used to investigate the influence of doping Mn, Ti, Zr, Fe and Si elements on the S phase. Key findings demonstrated that these elements prefer to occupy different atomic sites in the S phase. Ti and Zr improved the structural stability of the S phase. The bulk modulus of the Fe, Si, Ti and Zr doped S phases becomes larger than that of the pure S phase. Both the crystal and electronic structures of the S phase are affected by the dopants. The results of this study provide a better theoretical understanding of the S phase, providing guidance for improved composition design and performance optimization of Al–Cu–Mg alloys.

Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20 from first-principles calculations

2010 ◽  
Vol 25 (6) ◽  
pp. 1030-1036 ◽  
Author(s):  
Pengxian Lu ◽  
Zigang Shen ◽  
Xing Hu
Keyword(s):  
Band Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Partial Density ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Scanning Transmission ◽  
Linearized Augmented Plane Wave

To investigate the effects of substituting Ag and Sb for Pb on the thermoelectric properties of PbTe, the electronic structures of PbTe and AgPb18SbTe20 were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles. By comparing the differences in the band structure, the partial density of states (PDOS), the scanning transmission microscope, and the electron density difference for PbTe and AgPb18SbTe20, we explained the reason from the aspect of electronic structures why the thermoelectric properties of AgPb18SbTe20 could be improved significantly. Our results suggest that the excellent thermoelectric properties of AgPb18SbTe20 should be attributed in part to the narrowing of its band gap, band structure anisotropy, the much extrema and large DOS near Fermi energy, as well as the large effective mass of electrons. Moreover, the complex bonding behaviors for which the strong bonds and the weak bonds are coexisted, and the electrovalence and covalence of Pb–Te bond are mixed should also play an important role in the enhancement of the thermoelectric properties of the AgPb18SbTe20.

scholarly journals First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

2021 ◽  
Vol 8 ◽  
Author(s):  
Yumei Gao ◽  
Kaixiang Shen ◽  
Ping Liu ◽  
Liming Liu ◽  
Feng Chi ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electrochemical Performance ◽  
Cathode Material ◽  
First Principles ◽  
Density Functional ◽  
Lithium Ion ◽  
Partial Density ◽  
Performance Study ◽  
Na Doping ◽  
Calculation Results

The cathode material LiNi1/3Co1/3Mn1/3O2 for lithium-ion battery has a better electrochemical property than LiCoO2. In order to improve its electrochemical performance, Na-doped LiNi1/3Co1/3Mn1/3O2 is one of the effective modifications. In this article, based on the density functional theory of the first-principles, the conductivity and the potential energy of the Na-doped LiNi1/3Co1/3Mn1/3O2 are calculated with Materials Studio and Nanodcal, respectively. The calculation results of the band gap, partial density of states, formation energy of intercalation of Li+, electron density difference, and potential energy of electrons show that the new cathode material Li1−xNax Ni1/3Co1/3Mn1/3O2 has a better conductivity when the Na-doping amount is x = 0.05 mol. The 3D and 2D potential maps of Li1−xNaxNi1/3Co1/3Mn1/3O2 can be obtained from Nanodcal. The maps demonstrate that Na-doping can reduce the potential well and increase the removal rate of lithium-ion. The theoretical calculation results match well with experimental results. Our method and analysis can provide some theoretical proposals for the electrochemical performance study of doping. This method can also be applied to the performance study of new optoelectronic devices.

Theoretical Studies of the Atomic and Electronic Structure of Mercury/Aluminium Oxide Interface

2011 ◽  
Vol 255-260 ◽  
pp. 2972-2976 ◽  
Author(s):  
Ping He ◽  
Jiang Wu ◽  
Xiu Min Jiang ◽  
Nai Chao Chen
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Covalent Bond ◽  
Partial Density ◽  
Oxide Interface ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Interacting Electrons ◽  
Strong Covalent Bond ◽  
Evolution Tendency

Density-functional theory (DFT) theory is conducted for the structural and electronic features at the Hg/Al2O3 interface by the analysis of optimal structural geometry, partial density of states (PDOS) and difference charge density. The two adsorption sites of on-top and hollow locations according to the symmetry is adopted to construct the associated interfacial models between Hg atom and free surface. The calculated studies show that the oxygen atoms near Hg atom in the Al2O3 surface, for both on-top and hollow sites, have the gathering effect by shifting toward Hg atom. But their interacting electrons at the interface exhibit different statues in terms of the PDOS analysis that there have no evolution tendency to form the bond between associated O and Hg atoms at the on-top site; and the occurrence of Hg-5d and O-2p overlapping orbitals reveals the strong covalent bond existed at the interface. The PDOS curves show that Al atom in the surface is not liable to contribute to the formation of corresponding bonds by mixing its electrons with Hg atom. Meanwhile, the calculated results derived from difference charge density are in good agreement with the PDOS analysis. The calculated results support some advanced atomic investigation on design a new sorbent refined from fly gas, especially improving the mercury removal from the flue gas.

scholarly journals Investigation on Mg3Sb2/Mg2Si Heterogeneous Nucleation Interface Using Density Functional Theory

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1681
Author(s):  
Mingjie Wang ◽  
Guowei Zhang ◽  
Hong Xu ◽  
Yizheng Fu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Interfacial Energy ◽  
Heterogeneous Nucleation ◽  
Density Functional ◽  
Covalent Bond ◽  
Work Of Adhesion ◽  
Partial Density ◽  
Hollow Site ◽  
Functional Theory

In this study, the cohesive energy, interfacial energy, electronic structure, and bonding of Mg2Si (111)/Mg3Sb2 (0001) were investigated by using the first-principles method based on density functional theory. Meanwhile, the mechanism of the Mg3Sb2 heterogeneous nucleation potency on Mg2Si grains was revealed. The results indicated that the Mg3Sb2 (0001) slab and the Mg2Si (111) slab achieved bulk-like characteristics when the atomic layers N ≥ 11, and the work of adhesion of the hollow-site (HCP) stacking structure (the interfacial Sb atom located on top of the Si atom in the second layer of Mg2Si) was larger than that of the other stacking structures. For the four HCP stacking structures, the Sb-terminated Mg3Sb2/Si-terminated Mg2Si interface with a hollow site showed the largest work of adhesion and the smallest interfacial energy, which implied the strongest stability among 12 different interface models. In addition, the difference in the charge density and the partial density of states indicated that the electronic structure of the Si-HCP-Sb interface presented a strong covalent, and the bonding of the Si-HCP-Mg interface and the Mg-HCP-Sb interface was a mixture of a covalent bond and a metallic bond, while the Mg-HCP-Mg interfacial bonding corresponded to metallicity. As a result, the Mg2Si was conducive to form a nucleus on the Sb-terminated-hollow-site Mg3Sb2 (0001) surface, and the Mg3Sb2 particles promoted the Mg2Si heterogeneous nucleation, which was consistent with the experimental expectations.

H2 ADSORPTION ON LiB (001) SURFACE: A FIRST PRINCIPLES CALCULATION

2012 ◽  
Vol 11 (04) ◽  
pp. 781-790 ◽  
Author(s):  
WEI-BIN ZHANG ◽  
WEI-DONG WU ◽  
XIN-LU CHENG ◽  
XUE-MIN WANG ◽  
HAI-PING WANG ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Dft Method ◽  
First Principles Calculation ◽  
Partial Density ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Partially Saturated ◽  
Before And After ◽  
Density Band

The adsorption behavior of H2 on the LiB (001) surface was investigated with density functional theory (DFT) method. It was found that the site of H2 adsorbed on the Li-B bridge II was easier than the other four sites ( Li top, B top, hollow vertical and Li-B bridge I). H2 adsorbed on the Li-B bridge II site was a strong chemical adsorption. The adsorption energy was 2.190 eV, and the H , B atoms exhibited covalent characteristics, the H – H atoms have a little interaction, and the H2 was 0.331 Å below the surface of Li-B bridge II. The charge density, band structure, totals and partial density of states were calculated utilizing the first principle method. These calculations showed that the H interacted with the surface atoms, and partially saturated the dangling bonds with the surface atoms. The interaction between H and the surface atoms were mainly attributed to the H 1 s, B 2 s and B 2 p states. The calculated band gap was 0.075 eV and 0.199 eV before and after adsorption.

Electronic Structure and Ground State Properties of A4[Ag4O4] (A=Na, K and Rb): A First-Principles Study

2013 ◽  
Vol 665 ◽  
pp. 43-48
Author(s):  
Rajagopalan Umamaheswari ◽  
M. Yogeswari ◽  
G. Kalpana
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
First Principles Calculation ◽  
Partial Density ◽  
Electronic Band ◽  
Ground State Properties

The first-principles calculation within density functional theory is used to study in detail the electronic structure and ground state properties of alkali-metal oxoargenates A4[Ag4O4] (A= Na, K and Rb). The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameter, c/a ratio, bulk modulus and cohesive energy. The theoretically calculated equilibrium lattice constants values are in well agreement with the available experimental values. The electronic band structures, total and partial density of states are calculated. The result of electronic band structure shows that the KAgO and RbAgO are direct band gap semiconductors with their gap lying between the Γ-Γ points, whereas NaAgO is found to be an indirect band gap semiconductor with its gap lying between Z-Γ points.

scholarly journals First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction

2018 ◽  
Vol 2018 ◽  
pp. 1-9
Author(s):  
Bei Xu ◽  
Changjun Zhu ◽  
Xiaomin He ◽  
Yuan Zang ◽  
Shenghuang Lin ◽  
...  
Keyword(s):  
Charge Density ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Partial Density ◽  
Total Charge ◽  
Relaxation Energy ◽  
Total Charge Density

First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. Based on the density functional theory, the work of adhesion, relaxation energy, density of states, and total charge density are calculated. It is shown that Ge(110)/4H-SiC(0001) heterointerface possesses higher adhesion energy than that of Ge(111)/4H-SiC(0001) interface, and hence Ge/4H-SiC(0001) heterojunction with Ge[110] crystalline orientation exhibits more stable characteristics. The relaxation energy of Ge(110)/4H-SiC(0001) heterojunction interface is lower than that of Ge(111)/4H-SiC(0001) interface, indicating that Ge(110)/4H-SiC(0001) interface is easier to form at relative low temperature. The interfacial bonding is analysed using partial density of states and total charge density distribution, and the results show that the bonding is contributed by the Ge-Si bonding.

scholarly journals Hydrolysis Mechanism of Bismuth in Chlorine Salt System Calculated by Density Functional Method

2020 ◽  
Vol 71 (6) ◽  
pp. 178-193
Author(s):  
Liao Chunfa ◽  
Xu Zhenxin ◽  
Zou Jianbai ◽  
Jiang Pinguoo
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Energy Gap ◽  
Density Functional Method ◽  
Covalent Bond ◽  
Salt System ◽  
Hydroxyl Group ◽  
Partial Density ◽  
Hydroxyl Groups ◽  
Total Density

Based on the density functional theory, this paper presents the calculated cellular electronic properties of BiCl3, BiOCl and Bi3O4Cl, including unit cell energy, band structure, total density of states, partial density of states, Mulliken population, overlapping population, etc. Combined with the thermodynamic analysis of Bi3+ hydrolysis process in chlorine salt system, the conversion mechanism of oxychloride bond in BiCl3 to form BiOCl and Bi3O4Cl by hydrolysis, ethanololysis and ethylene glycol alcohololysis was obtained by infrared spectroscopy. The results indicate that the energy of Bi3O4Cl cell system was lower than that of BiOCl cell, indicating that the structure of Bi3O4Cl was more stable. From the analysis of bond fluctuation, the electron nonlocality in BiOCl belt was relatively large, and the orbital expansibility was strong; thus the structure of BiOCl was relatively active. The state density map of Bi3O4Cl had the widest energy gap, i.e., the covalent bond between Bi3O4Cl was stronger than BiOCl. Therefore, the hydrolysis of BiCl3 would preferentially generate Bi3O4Cl with a more stable structure. The number of charge arrangement, overlapping population and infrared spectrogram indicate that there were two basic ways in the hydrolysis and alcoholysis of BiCl3. Firstly, two chlorine atoms in BiCl3 were replaced by hydroxyl groups ionized by water and alcohol to form [Bi(OH)2Cl] monomer, and BiOCl and Bi3O4Cl were formed by intra-molecular dehydration or inter-molecular dehydration. The other way was that the Bi atom directly reacted with the OH ionized by water and alcohol to form the [Bi-OH] monomer, and the Cl atom replaced the H atom on the hydroxyl group in the [Bi-OH] monomer to further form BiOCl and Bi3O4Cl.

First-Principles Study on the Corrosion Mechanism of Degradable Medical Mg Alloys in the Medium Containing Cl-

2014 ◽  
Vol 528 ◽  
pp. 132-137
Author(s):  
Guo Ying Zhang ◽  
Zhi Cheng Luo ◽  
Jie Tang ◽  
Ye Shu Liu ◽  
Chun Ming Liu
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Surface Passivation ◽  
Chloride Ions ◽  
Mg Alloys ◽  
Mg Alloy ◽  
Alloy Surface ◽  
Corrosion Mechanism ◽  
Preferential Adsorption ◽  
High Concentrations

A first-principles plane-wave pseudopotential method based on Density Functional Theory (DFT) has been used to perform a comparative theoretical study of the adsorption H2O and Cl- on a degradable medical Mg alloy (0001) surface. It is found that H2O molecules bind preferentially at atop sites with a large tilt angle away from the surface normal, Cl- ions are energetically favoured adsorbed on hcp hollow sites. In the aqueous solution containing Cl-, the preferential adsorption of Cl- over H2O on Mg surface prevents the Mg surface passivation and induces the corrosion of degradable medical Mg alloys. For H2O adsorption, the ineraction between H2O molecule and Mg surface makes Mg hydration, and thereby Mg alloy surface passivates and the formation of the protective Mg(OH)2. For Cl- ion adsorption, a 0.44e charge translation from Cl- ion to the Mg alloy surface makes the corrosion potential of Mg alloy surface negativly shifted. Thereby, the activity and the corrosion of magnesium alloy are enhanced. This can explain why degradable medical magnesium alloys corrode quickly in physiological media containing high concentrations of chloride ions.

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