☆ 4.7 Article

First-principles investigation of solution mechanism of C in TM-Si-C matrix as the potential high-temperature ceramics

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2022)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Materials Science, Multidisciplinary

New insight into the structural stability, ductility and melting point of Mo5SiB2 under high-pressure environment

Delin Pu et al.

Summary: This study investigates the influence of high pressure on the structural stability, mechanical properties, and melting point of Mo5SiB2 using first-principles calculations. The results show that all Mo5SiB2 phases are thermodynamically stable and pressure significantly increases ductility and melting point. Additionally, pressure can adjust the localized hybridization between Mo, Si, and B atoms in Mo5SiB2.

VACUUM (2022)

添加到收藏夹

Article Materials Science, Ceramics

Influence of high pressure on the structure, hardness and brittle-to-ductile transition of NbSi2 ceramics

D. L. Pu et al.

Summary: This study applies first-principles calculations to investigate the impact of pressure on the properties of NbSi2. It is found that increasing pressure results in higher hardness and elastic modulus of NbSi2, as well as induces a transition from brittleness to ductility in different phases. The enhancement of mechanical properties is attributed to the increased electronic hybridization between Nb and Si under pressure, demonstrated by chemical bonding interactions.

CERAMICS INTERNATIONAL (2021)

添加到收藏夹

Article Chemistry, Physical

Sulfur vacancy enhances the electronic and optical properties of FeS2 as the high performance electrode material

Yong Pan et al.

Summary: FeS2 disulfide is a promising electrode material for sodium ion batteries. The introduction of sulfur vacancies in FeS2 improves electronic transfer and optical properties, with cubic FeS2 showing better stability. S vacancies enhance the electrical jump and catalytic activity of FeS2, making it an effective method to improve the performance of FeS2 electrode material.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

添加到收藏夹

Article Chemistry, Physical

First-principles calculations on the adhesion strength, fracture mechanism, interfacial bonding of the semi-coherent Al(111)/Al3BC(0001) interfaces

Mingjun Peng et al.

Summary: The study systematically explored the atomic structure, adhesion work, interfacial energy, and fracture mechanism of the semi-coherent Al(111)/Al3BC(0001) interface using first-principles calculations. It was found that the B-terminated Al(111)/Al3BC(0001) interface in HCP2 configuration exhibits the highest adhesion work and lowest interfacial energy, indicating its stability. The formation of strong Al-B covalent bonds at the interface ultimately leads to mechanical failure in the Al slab at the B-HCP2 interface.

APPLIED SURFACE SCIENCE (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Oxidation mechanism of MAX phases (Ti3AlC2 powders) with and without Sn doping

Chunyu Guo et al.

Summary: The oxidation behaviors of Ti3AlC2 and Ti3Al0.8Sn0.2C2 powders in air have been compared, with the conclusion that Sn doping can decrease the oxidation resistance of Ti3AlC2 due to its weakening effect on the Ti-Al bonds. The oxidation behaviors of both powders vary significantly depending on the temperature, and the real physical picture (RPP) model further confirms the accelerating effect of Sn doping on the oxidation process of Ti3AlC2 powders.

CORROSION SCIENCE (2021)

添加到收藏夹

Article Engineering, Electrical & Electronic

The influence of Ag and Cu on the electronic and optical properties of ZrO from first-principles calculations

Yong Pan

Summary: The structural, electronic and optical properties of ZrO were studied, showing better thermodynamic stability and electronic properties compared to ZrO2, as well as strong ultraviolet behavior. The addition of Ag and Cu improved the electronic jump between bands and the storage optical properties.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2021)

添加到收藏夹

Article Energy & Fuels

First-principles investigation of electronic and optical properties of H-doped FeS2

Yong Pan et al.

Summary: By applying first-principles calculations, the study investigates the hydrogenation behavior, electronic and optical properties of H-doped FeS2. The results indicate that cubic FeS2 is more efficient for hydrogen storage, and hydrogenated FeS2 exhibits strong electronic interaction.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Structural, electronic, mechanical and thermodynamic properties of Cr-Si binary silicides from first-principles investigations

Y. Pan et al.

Summary: Cr-Si binary silicides are promising advanced functional materials widely used in semiconductors, thermoelectric, and high temperature industries. Structural, mechanical, electronic, and thermodynamic properties of Cr-Si silicides were studied using first-principles. A novel Cr2Si orthorhombic structure was predicted and different silicides showed varying properties, with Cr3Si having larger moduli but Cr2Si exhibiting better ductility and plasticity. These findings provide insight into the comprehensive properties of Cr-Si silicides and guide future improvements in their performance.

VACUUM (2021)

添加到收藏夹

Article Materials Science, Ceramics

Effect of temperature on the initial reaction behavior of MAB phases (MoAlB powders) at 700-1000 °C in air

Enhui Wang et al.

Summary: MoAlB powder degrades below 1000°C due to the formation of volatile oxides, with the oxidation predominating at 700°C and evaporation of MoO3 and B2O3 intensifying at higher temperatures. The well-developed Al4B2O9 hinders further reaction at 1000°C.

CERAMICS INTERNATIONAL (2021)

添加到收藏夹

Article Energy & Fuels

Influence of N-vacancy on the electronic and optical properties of bulk GaN from first-principles investigations

Yong Pan

Summary: This study investigates the influence of N-vacancy on the bulk GaN using first-principles calculations, revealing that N-vacancy is thermodynamically stable in bulk GaN and induces metallic behavior. The presence of N-vacancy enhances the electronic jump of GaN and leads to increased optical adsorption in the visible light region.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

添加到收藏夹

Article Chemistry, Physical

Noble metal interlayer-doping enhances the catalytic activity of 2H-MoS2 from first-principles investigations

Shuang Chen et al.

Summary: Recent studies show that noble metal interlayer doping can enhance the catalytic hydrogen evolution activity of 2H-MoS2, with Ru-doping having the best effect. The doping improves electronic transport and strengthens interactions between single layers.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Insight into the Mechanical Properties and Fracture Behavior of Pt3Al Coating by Experiment and Theoretical Simulation

Yong Pan

Summary: The polycrystalline Pt3Al coating prepared by the arc-melting method exhibits lamellar cleavage fracture with a measured fracture strength of 449.5 MPa. The theoretical investigation and MD simulation show that the cleavage fracture of Pt3Al is attributed to atomic cluster and thermal activation, respectively. This indicates a close correlation between experimental and theoretical results in understanding the fracture mechanism of Pt3Al.

JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Influence of noble metals on the electronic and optical properties of the monoclinic ZrO2: A first-principles study

Yong Pan et al.

Summary: The study found that noble metal doping can improve the electronic properties of monoclinic ZrO2, but it also leads to a reduction in the band gap.

VACUUM (2021)

添加到收藏夹

Article Chemistry, Physical

Role of hydrogen on the structural stability, mechanical and thermodynamic properties of the cubic TM3Si silicides

Yong Pan

Summary: This study investigates the influence of hydrogen on the TM3Si silicides using first-principles calculations, revealing its effects on the structural stability, mechanical properties, and thermodynamic properties of the materials.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Influence of noble metals on the electronic and optical properties of LiH hydride: First-principles calculations

Ende Yu et al.

Summary: In this study using first-principles calculations, it was found that noble metals have thermodynamic stability in LiH hydride, with Pt-doped LiH showing dynamical stability. The introduction of noble metals improves electronic transfer performance of LiH and eliminates the band gap when H-1s state is induced to the Fermi level. Additionally, Pt doping enhances the optical activity of LiH for visible and infrared light.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2021)

添加到收藏夹

Article Chemistry, Physical

Prediction the structure, mechanical properties and melting point of D8m-Mo5SiB2 and Cmcm-Mo5SiB2

Delin Pu et al.

Summary: In this study, two possible phases of Mo5SiB2 were predicted using first principles method, and their structural stability, mechanical properties, melting point, and electronic structure were studied. The results show that both phases are stable, have high melting points, and exhibit metallic behavior.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

First-Principles Investigation of the Structural, Mechanical, and Thermodynamic Properties of Hexagonal and Cubic MoAl5 Alloy

Yong Pan

Summary: In this study, the structural stability, elastic and thermodynamic properties of MoAl5 were investigated using first-principles calculations. It was found that the hexagonal phase of MoAl5 exhibits superior mechanical properties compared to the cubic phase, attributed to the strong localized hybridization between Mo and Al. The high temperature thermodynamic properties of MoAl5 were related to the vibration of Al atom and Al-Mo bond, as indicated by density of state and chemical bonding analysis.

JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE (2021)

添加到收藏夹

Article Chemistry, Physical

Influence of Group III and IV Elements on the Hydrogen Evolution Reaction of MoS2 Disulfide

Shuang Chen et al.

Summary: The application of MoS2 as an electrocatalyst is limited by its intrinsic semiconductor behavior and the number of active sites, but doping and interlayer regulation are effective strategies to improve its properties. First-principles method study shows that interlayer doping strengthens interaction between MoS2 layers, promotes metallic behavior, and improves catalytic hydrogen evolution effect. Particularly, hydrogenated C-doped MoS2 exhibits the best catalytic hydrogen evolution effect due to weakened interaction between Mo and S caused by weak local hybridization of C-2p at the Fermi level.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

The influence of N-vacancy on the electronic and optical properties of bulk InN nitrides

Yong Pan

Summary: The study reveals that N-vacancy in bulk InN is thermodynamically stable, affecting its optical and electronic properties and leading to changes in band gaps and metallic behavior.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2021)

添加到收藏夹

Article Physics, Condensed Matter

First-principles investigation of structural stability, mechanical and thermodynamic properties of Pt3Zr5 compounds

Yong Pan et al.

Summary: Pt3Zr5 has four thermodynamically stable structures, with the hexagonal phase being the most stable. The tetragonal structure exhibits stronger bulk deformation resistance, while the hexagonal structure shows higher elastic stiffness and shear deformation resistance. The high mechanical properties of Pt3Zr5 are attributed to the strong cohesive force between the Pt and Zr layers.

PHYSICA B-CONDENSED MATTER (2021)

添加到收藏夹

Article Materials Science, Ceramics

First-principles investigation of oxidation behavior of Mo5SiB2

Yong Pan et al.

CERAMICS INTERNATIONAL (2020)

添加到收藏夹

Article Materials Science, Ceramics

The influence of vacancy defects on elastic and electronic properties of TaSi (5/3) desilicides from a first-principles calculations

Jiaying Chen et al.

CERAMICS INTERNATIONAL (2020)

添加到收藏夹

Article Energy & Fuels

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH2 hydrogen storage material

Yong Pan et al.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2020)

添加到收藏夹

Article Electrochemistry

Effect of heat treatment on microstructure and tribology behaviour of electroless Ni-P/BN(h) composite coating

Shuai Li et al.

TRANSACTIONS OF THE INSTITUTE OF METAL FINISHING (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Adjusting the correlation between the oxidation resistance and mechanical properties of Pt-based thermal barrier coating

Yong Pan et al.

VACUUM (2020)

添加到收藏夹

Article Chemistry, Physical

The hydrogenation mechanism of PtAl and IrAl thermal barrier coatings from first-principles investigations

Y. Pan et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2020)

添加到收藏夹

Article Chemistry, Physical

Influence of alloying elements on the mechanical and thermodynamic properties of ZrB12 ceramics from first-principles calculations

Yong Pan et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Influence of vacancy on the elastic properties, ductility and electronic properties of hexagonal C40 MoSi2 from first-principles calculations

Yong Pan et al.

VACUUM (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Influence of transition metal on the mechanical and thermodynamic properties of IrAl thermal barrier coating

Yong Pan et al.

VACUUM (2020)

添加到收藏夹

Article Materials Science, Ceramics

Influence of alloying elements on the structural stability, elastic, hardness and thermodynamic properties of Mo5SiB2 from first-principles calculations

Yong Pan et al.

CERAMICS INTERNATIONAL (2020)

添加到收藏夹

Article Engineering, Electrical & Electronic

Structural Stability and Electronic and Optical Properties of Bulk WS2from First-Principles Investigations

Shuang Chen et al.

JOURNAL OF ELECTRONIC MATERIALS (2020)

添加到收藏夹

Article Materials Science, Ceramics

Effect of incorporation of nitrogen on calcium hexaaluminate

Linchao Xu et al.

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

The structural, mechanical and thermodynamic properties of the orthorhombic TMA1 (TM=Ti, Y, Zr and Hf) aluminides from first-principles calculations

Yong Pan

VACUUM (2020)

添加到收藏夹

Article Materials Science, Ceramics

The effect of Sb2O3 on the properties of micro-arc oxidation coatings on magnesium alloys

Ping Wang et al.

INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY (2019)

添加到收藏夹

Article Materials Science, Coatings & Films

Anti-wear titanium carbide coating on low-carbon steel by thermo-reactive diffusion

Jin Zhang et al.

SURFACE & COATINGS TECHNOLOGY (2019)

添加到收藏夹

Article Chemistry, Physical

Theoretical discovery of high capacity hydrogen storage metal tetrahydrides

Yong Pan

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2019)

添加到收藏夹

Article Physics, Condensed Matter

Electronic structure, mechanical and physical properties of Ag alloyed α-Nb5Si3: First-principles calculations

Bo Guo et al.

PHYSICA B-CONDENSED MATTER (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

The structure, mechanical and electronic properties of WSi2 from first-principles investigations

Y. Pan et al.

VACUUM (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Influence of process parameters and rare earth content on the properties of niobium carbide coatings synthesized by pack cementation

Shuai Li et al.

MATERIALS RESEARCH EXPRESS (2019)

添加到收藏夹

Article Materials Science, Coatings & Films

Effect of MgO micro-powder on the characteristics of micro-arc oxidation coatings

Ping Wang et al.

SURFACE ENGINEERING (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Highly Crystalline K-Intercalated Polymeric Carbon Nitride for Visible-Light Photocatalytic Alkenes and Alkynes Deuterations

Chuntian Qiu et al.

ADVANCED SCIENCE (2019)

添加到收藏夹

Article Materials Science, Ceramics

Structure, mechanical, electronic and thermodynamic properties of Mo5Si3 from first-principles calculations

Yong Pan et al.

CERAMICS INTERNATIONAL (2018)

添加到收藏夹

Article Materials Science, Ceramics

First-principles investigation of new structure, mechanical and electronic properties of Mo-based silicides

Yong Pan et al.

CERAMICS INTERNATIONAL (2018)

添加到收藏夹

Article Chemistry, Physical

First-principles study of the effect of Cr and Al on the oxidation resistance of WSi2

Shuanglun Wang et al.

CHEMICAL PHYSICS LETTERS (2018)

添加到收藏夹

Article Chemistry, Physical

Mechanical and electrochemical properties of Al alloyed D8(m)-Ta5Si3 nanocrystalline coatings

Jiang Xu et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2018)

添加到收藏夹

Article Chemistry, Multidisciplinary

Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

Shuanglun Wang et al.

RSC ADVANCES (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Insight into the influence of alloying elements on mechanical and thermodynamic properties of Nb3Si: A first-principles calculations

Yong Pan et al.

JOURNAL OF MATERIALS RESEARCH (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

The impact of Ti and temperature on the stability of Nb5Si3 phases: a first-principles study

Ioannis Papadimitriou et al.

SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Effect of Ti addition on the thermal expansion anisotropy of Mo5Si3

M. A. Azim et al.

ACTA MATERIALIA (2017)

添加到收藏夹

Article Thermodynamics

First-principles study on segregation of ternary additions for MoSi2/Mo5Si3 interface

Koretaka Yuge

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Effect of NaAlO2 concentrations on the properties of micro-arc oxidation coatings on pure titanium

Wang Ping et al.

MATERIALS LETTERS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

The Effects of Al and Ti Additions on the Structural Stability, Mechanical and Electronic Properties of D8m-Structured Ta5Si3

Linlin Liu et al.

METALS (2016)

添加到收藏夹

Article Materials Science, Multidisciplinary

Relationship between Si concentration and mechanical properties of Nb-Si compounds: A first-principles study

Yong Pan et al.

MATERIALS & DESIGN (2016)

添加到收藏夹

Article Chemistry, Physical

Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility

Qi An et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

添加到收藏夹

Article Chemistry, Physical

First-principles study of the structural, electronic and elastic properties of W5Si3

Xiaoma Tao et al.

INTERMETALLICS (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

The effects of substitution of Cr for Mo on the mechanical properties of nanocrystalline Mo5Si3 films

Jiang Xu et al.

NANOSCALE (2010)

添加到收藏夹

Article Materials Science, Multidisciplinary

Phase stability and physical properties of Ta5Si3 compounds from first-principles calculations

Xiaoma Tao et al.

PHYSICAL REVIEW B (2009)

添加到收藏夹

Article Materials Science, Multidisciplinary

Synthesis and mechanical properties of ternary molybdenum carbosilicide and its composite

LM Peng et al.

JOURNAL OF MATERIALS SCIENCE (2005)

添加到收藏夹

Article Chemistry, Physical

High temperature strength of Mo-Mo3Si-Mo5SiB2 molybdenum silicides

JH Schneibel

INTERMETALLICS (2003)

添加到收藏夹

Article Nanoscience & Nanotechnology

Deformation behavior Of Mo5Si3 single crystal at high temperatures

K Yoshimi et al.

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING (2002)

添加到收藏夹

Article Physics, Condensed Matter

First-principles simulation: ideas, illustrations and the CASTEP code

MD Segall et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

添加到收藏夹

Article Nanoscience & Nanotechnology

Influence of long-range ordering on mechanical properties of nanocrystalline Ni3Al

AV Korznikov et al.

SCRIPTA MATERIALIA (2001)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.