Nano-scale chemical inhomogeneity in surface oxide films formed on a V-and N-containing martensite stainless steel and tempering heating induced changes are investigated by a combination of synchrotron-based hard X-ra...Nano-scale chemical inhomogeneity in surface oxide films formed on a V-and N-containing martensite stainless steel and tempering heating induced changes are investigated by a combination of synchrotron-based hard X-ray Photoelectron emission spectroscopy(HAXPES)and microscopy(HAXPEEM)as well as microscopic X-ray absorption spectroscopy(μ-XAS)techniques.The results reveal the inhomogeneity in the oxide films on the micron-sized Cr_(2)N-and VN-type particles,while the inhomogeneity on the martensite matrix phase exists due to localised formation of nano-sized tempering nitride particles at 600℃.The oxide film formed on Cr_(2)N-type particles is rich in Cr_(2)O_(3) compared with that on the martensite matrix and VN-type particles.With the increase of tempering temperature,Cr_(2)O_(3) formation is faster for the oxidation of Cr in the martensite matrix than the oxidation of Cr nitride-rich particles.展开更多
Recently,density functional theory(DFT)has been a powerful tool to model the corrosion behaviors of materials,provide insights into the corrosion mechanisms,predict the corrosion performance of materials,and design th...Recently,density functional theory(DFT)has been a powerful tool to model the corrosion behaviors of materials,provide insights into the corrosion mechanisms,predict the corrosion performance of materials,and design the corrosion-resistant alloys and organic inhibitors.DFT enables corrosion scientist to fundamentally understand the corrosion behaviors and corrosion mechanisms of materials from the perspective of atomic and electronic structures,combining with the traditional and advanced experimental tests.This review briefly summarizes the main features of DFT calculations and present a comprehensive overview of their typical applications to corrosion and corrosion prevention of metals,involving potential-pH diagrams,hydrogen evolution reaction,anodic dissolution,passivity and passivity breakdown,and organic inhibitor for metals.The paper also reviews the correlations between DFT-computed descriptors and the micro/macro physiochemical parameters of corrosion.Despite the great progress achieved by DFT,there are still some challenges in addressing corrosion issues due to the lack of bridges between the DFT-calculated electronic parameters and the macro corrosion performance of materials.The DFT modeling-experiment-engineering-theory model will be a potential method to clarify and build the links.展开更多
In the last decade,integrated computation of corrosion has made significant progress towards the atomic-scale clarification of corrosion mechanisms and computer-aided designing of advanced materials with excellent cor...In the last decade,integrated computation of corrosion has made significant progress towards the atomic-scale clarification of corrosion mechanisms and computer-aided designing of advanced materials with excellent corrosion resistance.This review focuses on the theoretical calculation methods and developing tendency in corrosion study,and three specific applications are presented.First-principle techniques combined with molecular dynamics method,peridynamic theory and finite element method provide multiscale models to investigate micromechanisms of stress corrosion cracking and hydrogen-induced cracking.Calculations of passivity and passive film breakdown are elaborated through point defects diffusion and its correlation of the energy level degeneracy.By surveying publications,the artificial intelligence technology is pointed out how the computer can pave the way of predicting corrosion degrees as well as designing new corrosion resistant materials.To get better and efficient development of integrated computation of corrosion,extensive cooperation and powerful data infrastructure are needed by stronger collaboration in the future.展开更多
基金supported by the Vinnova(project number 2020-03778)supported by the Swedish Research Council(Vetenskapsradet,project number 2021-04157).
文摘Nano-scale chemical inhomogeneity in surface oxide films formed on a V-and N-containing martensite stainless steel and tempering heating induced changes are investigated by a combination of synchrotron-based hard X-ray Photoelectron emission spectroscopy(HAXPES)and microscopy(HAXPEEM)as well as microscopic X-ray absorption spectroscopy(μ-XAS)techniques.The results reveal the inhomogeneity in the oxide films on the micron-sized Cr_(2)N-and VN-type particles,while the inhomogeneity on the martensite matrix phase exists due to localised formation of nano-sized tempering nitride particles at 600℃.The oxide film formed on Cr_(2)N-type particles is rich in Cr_(2)O_(3) compared with that on the martensite matrix and VN-type particles.With the increase of tempering temperature,Cr_(2)O_(3) formation is faster for the oxidation of Cr in the martensite matrix than the oxidation of Cr nitride-rich particles.
基金supported by National Natural Science Foundation of China(No.52125102)National Key Research and Development Program of China(No.2021YFE0114000)Fundamental Research Funds for the Central Universities(No.FRF-TP-2021-02C2).
文摘Recently,density functional theory(DFT)has been a powerful tool to model the corrosion behaviors of materials,provide insights into the corrosion mechanisms,predict the corrosion performance of materials,and design the corrosion-resistant alloys and organic inhibitors.DFT enables corrosion scientist to fundamentally understand the corrosion behaviors and corrosion mechanisms of materials from the perspective of atomic and electronic structures,combining with the traditional and advanced experimental tests.This review briefly summarizes the main features of DFT calculations and present a comprehensive overview of their typical applications to corrosion and corrosion prevention of metals,involving potential-pH diagrams,hydrogen evolution reaction,anodic dissolution,passivity and passivity breakdown,and organic inhibitor for metals.The paper also reviews the correlations between DFT-computed descriptors and the micro/macro physiochemical parameters of corrosion.Despite the great progress achieved by DFT,there are still some challenges in addressing corrosion issues due to the lack of bridges between the DFT-calculated electronic parameters and the macro corrosion performance of materials.The DFT modeling-experiment-engineering-theory model will be a potential method to clarify and build the links.
基金the financial support from the National Key Research and Development Program of China(No.2017YFB 0702300)the National Natural Science Foundation of China(No.51871028)the Fundamental Research Funds for the Central Universities(No.FRF-TP-19-003B2)
文摘In the last decade,integrated computation of corrosion has made significant progress towards the atomic-scale clarification of corrosion mechanisms and computer-aided designing of advanced materials with excellent corrosion resistance.This review focuses on the theoretical calculation methods and developing tendency in corrosion study,and three specific applications are presented.First-principle techniques combined with molecular dynamics method,peridynamic theory and finite element method provide multiscale models to investigate micromechanisms of stress corrosion cracking and hydrogen-induced cracking.Calculations of passivity and passive film breakdown are elaborated through point defects diffusion and its correlation of the energy level degeneracy.By surveying publications,the artificial intelligence technology is pointed out how the computer can pave the way of predicting corrosion degrees as well as designing new corrosion resistant materials.To get better and efficient development of integrated computation of corrosion,extensive cooperation and powerful data infrastructure are needed by stronger collaboration in the future.
