Investigation for oxidation mechanism of CrN: A combination of DFT and ab initio molecular dynamics study

Effect of Si content of CrSi-based coatings on their oxidation resistance in high temperature air

(2020) Xiujie He et al.   CERAMICS INTERNATIONAL

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

(2020) Yong Pan et al.   VACUUM

Mechanical properties, thermal stability and oxidation resistance of TiN/CrN multilayer coatings

(2020) Jian W. Du et al.   VACUUM

Adaptive hard and tough mechanical response in single-crystal B1 VNx ceramics via control of anion vacancies

(2020) A.B. Mei et al.   ACTA MATERIALIA

First principles studies of oxygen adsorption on the γ-U (1 1 0) surface and influences of Mo doping

(2020) Xiaofeng Tian et al.   COMPUTATIONAL MATERIALS SCIENCE

Achieving superior hot corrosion resistance by PVD/HVOF duplex design

(2020) Pengjun Tang et al.   CORROSION SCIENCE

First‐principle calculations of CrN(200)/Ni(111) interface: Atomic structure, stability, and electronic properties

(2020) Zhaolu Zhang et al.   SURFACE AND INTERFACE ANALYSIS

Adsorption and diffusion of oxygen on metal surfaces studied by first-principle study: A review

(2020) Hairui Xing et al.   JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY

A computational study of CO oxidation on IrO2 (1 1 0) surface

(2020) Chen-Hao Yeh et al.   APPLIED SURFACE SCIENCE

Influence of oxygen adsorption on the chemical stability and conductivity of transition metal ceramic coatings: First-principle calculations

(2019) Yanjie Ren et al.   APPLIED SURFACE SCIENCE

First-principles investigation of oxidation behavior of Mo5SiB2

(2019) Yong Pan et al.   CERAMICS INTERNATIONAL

First-principles investigation on stability and oxygen adsorption behavior of a O/B2 interface in Ti2AlNb alloys

(2019) Yue Li et al.   JOURNAL OF ALLOYS AND COMPOUNDS

The anisotropic oxidation behaviors of Ti2AlC ceramics: a DFT study

(2019) Chengjie Lu et al.   Materials Research Express

Investigation of the electronic and structural properties of graphyne oxide toward CO, CO2 and NH3 adsorption: A DFT and MD study

(2019) Fatemeh Mofidi et al.   APPLIED SURFACE SCIENCE

Effect of cerium acetate and L-glutamic acid as hybrid electrolyte additives on the performance of Al–air battery

(2019) Q.X. Kang et al.   JOURNAL OF POWER SOURCES

Impact of V, Hf and Si on oxidation processes in Ti–Al–N: Insights from ab initio molecular dynamics

(2019) Fangyu Guo et al.   SURFACE & COATINGS TECHNOLOGY

First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN

(2018) Fangyu Guo et al.   APPLIED SURFACE SCIENCE

Structural, elastic, electronic and vibrational properties of BaRh 2 P 2 and SrIr 2 As 2 superconductors: A DFT study

(2018) M.I. Kholil et al.   JOURNAL OF ALLOYS AND COMPOUNDS

A study of ordered mesoporous carbon doped with Co and Ni as a catalyst of oxygen reduction reaction in both alkaline and acidic media

(2018) Nemanja Gavrilov et al.   SURFACE & COATINGS TECHNOLOGY

Theoretical study of N-thiazolyl-2-cyanoacetamide derivatives as corrosion inhibitor for aluminum in alkaline environments

(2018) X.Y. Zhang et al.   Computational and Theoretical Chemistry

CVD deposition of nanocrystalline diamond coatings on implant alloy materials with CrN/Al interlayer

(2018) Y.S. Li et al.   SURFACE & COATINGS TECHNOLOGY

Experimental and theoretical investigation on calcium oxide and L-aspartic as an effective hybrid inhibitor for aluminum-air batteries

(2018) Q.X. Kang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Adsorption properties of O2 on the unequal amounts of binary co-doped graphene by B/N and P/N: A density functional theory study

(2018) Chaoling Han et al.   APPLIED SURFACE SCIENCE

Structural evolution of oxygen on the surface of TiAlN: Ab initio molecular dynamics simulations

(2018) Fangyu Guo et al.   APPLIED SURFACE SCIENCE

Study on neutronics of VVER-1200 with accident tolerant fuel cladding

(2018) F. Fejt et al.   ANNALS OF NUCLEAR ENERGY

Influence of alloying elements on stability and adhesion ability of TiAl/TiO 2 interface by first-principles calculations

(2017) J.H. Dai et al.   INTERMETALLICS

Adsorption of oxygen atom on MoSi 2 (110) surface

(2016) S.P. Sun et al.   APPLIED SURFACE SCIENCE

Ab initio molecular dynamics studies on effect of Zr on oxidation resistance of TiAlN coatings

(2016) Jingwu Pi et al.   APPLIED SURFACE SCIENCE

Ab initio molecular dynamics determination of competitive O2vs. N2 adsorption at open metal sites of M2(dobdc)

(2016) Marie V. Parkes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and thermal properties of TiAlN/CrN multilayered coatings with various modulation ratios

(2016) Yu X. Xu et al.   SURFACE & COATINGS TECHNOLOGY

N and Ti adatom dynamics on stoichiometric polar TiN(111) surfaces

(2016) D.G. Sangiovanni et al.   SURFACE SCIENCE

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

Microstructure and tribological behavior of multilayered CrN coating by arc ion plating

(2015) Yunsong Niu et al.   SURFACE & COATINGS TECHNOLOGY

ADSORPTION AND DISSOCIATION OF O2 ON Ti3Al (0001) STUDIED BY FIRST-PRINCIPLES

(2015) LI-JING WEI et al.   SURFACE REVIEW AND LETTERS

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ab initio study on the adsorption mechanism of oxygen on Cr 2 AlC (0 0 0 1) surface

(2014) Neng Li et al.   APPLIED SURFACE SCIENCE

Thermal stability of CrN/AlN superlattice coatings

(2014) M. Schlögl et al.   SURFACE & COATINGS TECHNOLOGY

Mobile metal adatoms on single layer, bilayer, and trilayer graphene: Anab initioDFT study with van der Waals corrections correlated with electron microscopy data

(2013) T. P. Hardcastle et al.   PHYSICAL REVIEW B

A comparative study of the oxidation behavior of Cr2N and CrN coatings

(2013) Z.B. Qi et al.   THIN SOLID FILMS

Interactions of carbon–nitrogen and carbon–nitrogen–vacancy in α-Fe from first-principles calculations

(2012) Y. You et al.   COMPUTATIONAL MATERIALS SCIENCE

Mechanism of oxygen adsorption on surfaces of γ-TiAl

(2012) Y. Song et al.   SURFACE SCIENCE

First-principles studies of the electronic and elastic properties of metal nitrides XN (X=Sc, Ti, V, Cr, Zr, Nb)

(2011) M.G. Brik et al.   COMPUTATIONAL MATERIALS SCIENCE

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

The effect of magnetostructural coupling on mechanical behaviors in CrN

(2010) Yongcheng Liang et al.   SOLID STATE COMMUNICATIONS

Tribological oxidation behaviour of PVD hard coatings

(2009) J.L. Mo et al.   TRIBOLOGY INTERNATIONAL

Cutting performance of CrN and Cr-Si–N coated end-mill deposited by hybrid coating system for ultra-high speed micro machining

(2008) S.H. Shin et al.   SURFACE & COATINGS TECHNOLOGY