The Interfacial Characteristics of Graphene/Al4C3 in Graphene/AlSi10Mg Composites Prepared by Selective Laser Melting: First Principles and Experimental Results

The Al4C3 phase was precipitated via a reaction of graphene (Gr) with Al during selective laser melting (SLM). The interfacial nature of the Gr (0001)/Al4C3 (0001) interface was determined using the first-principle calculation. The simulation results showed that the influence of the stacking site on the interfacial structure was limited and the Al-termination interface presented a more stable structure than the C-termination interface. The Al-termination-CH site interface had the largest work of adhesion (6.28 J/m2) and the smallest interfacial distance (2.02 Å) among the four interfacial structures. Mulliken bond population analysis showed that the bonding of the Al-termination interface was a mixture of covalent and ionic bonds and there was no chemical bonding in the C-termination interface.

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First-Principle Calculation of Al2O3(012)/SiC(310) Interface Model

Materials Science Forum ◽

10.4028/www.scientific.net/msf.896.120 ◽

2017 ◽

Vol 896 ◽

pp. 120-127 ◽

Cited By ~ 2

Author(s):

Ting Ting Zhou ◽

Chuan Zhen Huang ◽

Ming Dong Yi

Keyword(s):

Grain Boundary ◽

Population Analysis ◽

First Principle ◽

Interface Model ◽

Electronic Density ◽

Principle Calculation ◽

First Principle Calculation ◽

Multi Phase ◽

Relationship Of ◽

Interface Bonding Strength

First-principle calculation is carried out on Al2O3(012)/SiC(310) interface model. It can be concluded from the electronic density and population analysis that Al-C and O-Si located at grain boundary primarily contribute to the interface bonding strength and creep resistance property. The electronic charges in grain boundaries and grains are compared with each other. And the valence electrons are found to be redistributed. The relationship of all kinds of chemical bonds in grains and grain boundary of the interface model is analyzed. Also the toughening mechanism of Al2O3/SiC multi-phase ceramic tool materials is explained in nano-scale.

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Internal Geometric and Electronic Structures of Natural Bornite Crystal

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.368-370.747 ◽

2013 ◽

Vol 368-370 ◽

pp. 747-751 ◽

Cited By ~ 1

Author(s):

Jiu Shuai Deng ◽

Shu Ming Wen ◽

Dan Liu ◽

Shao Jun Bai ◽

Qin Bo Cao

Keyword(s):

Density Function ◽

Electronic Structures ◽

Function Theory ◽

Covalent Bond ◽

Density Function Theory ◽

First Principle ◽

Principle Calculation ◽

First Principle Calculation ◽

Ionic Bonds ◽

Strong Covalent Bond

The geometric and electronic structures of bornite (Cu5FeS4) were studied using the first-principle calculation based on density function theory. By analyzing the results, a mixed bonding state is found in bornite, which is a strong covalent bond with much weaker ionic bonds. The interaction between S and Fe is stronger than that between S and Cu. The main bonding orbitals are as follows: Cu: 3d104s1, S: 3s23p4, and Fe: 3d64s2. Fe center is to be reduced receiving electrons in its 3dorbitals and the S center is mostly to be oxidized.

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The interfacial structure of Al/Al4C3 in graphene/Al composites prepared by selective laser melting: First-principles and experimental

Materials Letters ◽

10.1016/j.matlet.2019.126559 ◽

2019 ◽

Vol 255 ◽

pp. 126559 ◽

Cited By ~ 12

Author(s):

Z.Y. Zhao ◽

W.J. Zhao ◽

P.K. Bai ◽

L.Y. Wu ◽

P.C. Huo

Keyword(s):

Selective Laser Melting ◽

First Principles ◽

Interfacial Structure ◽

Laser Melting

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Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

Nanomaterials ◽

10.3390/nano11010081 ◽

2021 ◽

Vol 11 (1) ◽

pp. 81

Author(s):

Qian Zhang ◽

Peide Han ◽

Jun Mei

Keyword(s):

Structural Stability ◽

Lithium Ion ◽

Cost Effective ◽

Interfacial Structure ◽

Lithium Storage ◽

Principle Calculation ◽

First Principle Calculation ◽

Diffusion Pathway ◽

Storage Behavior ◽

A Minor

Hematite (α-Fe2O3) is a promising electrode material for cost-effective lithium-ion batteries (LIBs), and the coupling with graphene to form Gr/α-Fe2O3 heterostructures can make full use of the merits of each individual component, thus promoting the lithium storage properties. However, the influences of the termination of α-Fe2O3 on the interfacial structure and electrochemical performance have rarely studied. In this work, three typical Gr/α-Fe2O3 interfacial systems, namely, single Fe-terminated (Fe-O3-Fe-R), double Fe-terminated (Fe-Fe-O3-R), and O-terminated (O3-Fe-Fe-R) structures, were fully investigated through first-principle calculation. The results demonstrated that the Gr/Fe-O3-Fe-R system possessed good structural stability, high adsorption ability, low volume expansion, as well as a minor diffusion barrier along the interface. Meanwhile, investigations on active heteroatoms (e.g., B, N, O, S, and P) used to modify Gr were further conducted to critically analyze interfacial structure and Li storage behavior. It was demonstrated that structural stability and interfacial capability were promoted. Furthermore, N-doped Gr/Fe-O3-Fe-R changed the diffusion pathway and made it easy to achieve free diffusion for the Li atom and to shorten the diffusion pathway.

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Surface Properties and Floatability Comparison of Aegirite and Specularite by Density Functional Theory Study and Experiment

Minerals ◽

10.3390/min9120782 ◽

2019 ◽

Vol 9 (12) ◽

pp. 782 ◽

Cited By ~ 2

Author(s):

Mingyang Li ◽

Jun Liu ◽

Xiangpeng Gao ◽

Yiming Hu ◽

Xiong Tong ◽

...

Keyword(s):

Surface Properties ◽

Density Functional ◽

Surface Relaxation ◽

First Principle ◽

Density Functional Theory Study ◽

Functional Theory ◽

Potential Measurement ◽

Principle Calculation ◽

First Principle Calculation ◽

Bond Population

Understanding the differences in surface properties between aegirite and specularite is of great significance to study their separation. In this work, the surface properties of aegirite and specularite, as well as their relationships to floatability, have been explored by first principle calculation, flotation, and Zeta potential measurement. The surface relaxation indicated that the specularite (001) surface appeared to show more surface reconstruction. The unsatisfied bond properties, Mulliken bond population, and surface charge showed that the floatability of specularite was superior to that of aegirite. The flotation results showed that the hydrophobicity of specularite was higher than that of aegirite with dodecylamine (DDA) as the collector. It is infeasible to separate specularite from aegirite by flotation using starch as the depressant, and research of effective reagents with high affinity to the element Si is the subclinical breakthrough point of specularite/aegirite separation.

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Interfacial Stability of TiC/γ-Fe in TiC/316L Stainless Steel Composites Prepared by Selective Laser Melting: First Principles and Experiment

Metals ◽

10.3390/met10091225 ◽

2020 ◽

Vol 10 (9) ◽

pp. 1225

Author(s):

Peikang Bai ◽

Qin Wang ◽

Zhanyong Zhao ◽

Wenbo Du ◽

Minjie Liang ◽

...

Keyword(s):

Stainless Steel ◽

Selective Laser Melting ◽

Interfacial Energy ◽

Heterogeneous Nucleation ◽

316L Stainless Steel ◽

Interfacial Strength ◽

Interface Energy ◽

Work Of Adhesion ◽

Laser Melting ◽

Covalent Bonds

TiC/316L stainless steel composites were prepared by selective laser melting. The adhesion work, interface energy and electronic structure of the TiC/γ-Fe interfaces in TiC/316L stainless steel composites were studied to investigate the heterogeneous nucleation potential of γ-Fe grains on TiC particles by using the first principle. The degree mismatch between TiC (001) and γ-Fe (001) interface was lowest. There are four TiC (001)/γ-Fe (001) interface models with different stacking sequences (on-site and bridge-site) and different atomic arrangement sequences (C centre and Ti centre). The results show that the Fe-on-Ti centre interface had the largest work of adhesion (3.87 J/m2) and lower interfacial energy (0.04 J/m2), it was more stable, and the interfacial energy of the model was lower than that of γ-Fe/Fe melt (0.24 J/m2). Strong Fe-C covalent bonds and Fe-Ti metallic bonds were formed near the interface, which increased the interfacial strength, indicating that TiC had strong heterogeneous nucleation potency for γ-Fe.

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Study of the Structure, Electronic and Optical Properties of BiOI/Rutile-TiO2 Heterojunction by the First-Principle Calculation

Materials ◽

10.3390/ma13020323 ◽

2020 ◽

Vol 13 (2) ◽

pp. 323 ◽

Cited By ~ 1

Author(s):

Zhan Qu ◽

Yali Su ◽

Li Sun ◽

Feng Liang ◽

Guohe Zhang

Keyword(s):

Optical Properties ◽

Density Functional ◽

Band Alignment ◽

Interfacial Structure ◽

First Principle ◽

Electron Hole ◽

Photocatalytic Ability ◽

Principle Calculation ◽

First Principle Calculation ◽

Electronic And Optical Properties

Using the first-principle calculation that is based on the density functional theory (DFT), our group gains some insights of the structural, electronic and optical properties of two brand new types of BiOI/TiO2 heterojunctions: 1I-terminated BiOI {001} surface/TiO2 (1I-BiOI/TiO2) and BiO-terminated BiOI {001} surface/TiO2 (BiO-BiOI/TiO2). The calculation illustrates that BiOI/TiO2 heterojunction has excellent mechanical stability, and it shows that there is a great possibility for the BiOI/TiO2 heterojunction to be used in visible-light range, hence the photocatalytic ability can be enhanced dramatically. Especially, from the calculation, we discovered that there are two specific properties: the band-gap of 1I-BiOI/TiO2 heterojunction reduces to 0.28 eV, and the BiO-BiOI/TiO2 semiconductor material changes to n-type. The calculated band offset (BOs) for 1I-BiOI/TiO2 heterojunction indicates that the interfacial structure contributes a lot to a suitable band alignment which can disperse the photo-generated carriers into the opposite sides of the interface, so this could effectively weaken the electron-hole recombination. Meanwhile, the built-in potential around the interface accelerates the movement of the photo-generated electron-hole pairs. We believe this is the reason that the BiOI/TiO2 material shows perfect photocatalytic performance. This paper can provide theoretical support for the related research, especially the further research of the BiOI-based material.

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