In the present work, the effects of Ni atoms and vacancy concentrations （0.1%, 0.5%, 1.0%） on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics （MD） s...In the present work, the effects of Ni atoms and vacancy concentrations （0.1%, 0.5%, 1.0%） on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics （MD） simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%, thereby explaining the embrittlement for reactor pressure vessel （RPV） steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.展开更多
The synergistic damage effect of irradiation and corrosion of reactor structural materials has been a prominent research focus.This paper provides a comprehensive review of the synergistic effects on the third-and fou...The synergistic damage effect of irradiation and corrosion of reactor structural materials has been a prominent research focus.This paper provides a comprehensive review of the synergistic effects on the third-and fourth-generation fission nuclear energy structural materials used in pressurized water reactors and molten salt reactors.The competitive mechanisms of multiple influencing factors,such as the irradiation dose,corrosion type,and environmental temperature,are summarized in this paper.Conceptual approaches are proposed to alleviate the synergistic damage caused by irradiation and corrosion,thereby promoting in-depth research in the future and solving this key challenge for the structural materials used in reactors.展开更多
Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys.However,the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the p...Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys.However,the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies.In the present work,we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys.The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared.A most suitable potential function for the mechanical deformation is critically selected,and based on it,the role of strain rate on the mechanical deformation is investigated.展开更多
Anti-coking oxide films were prepared on a 25Cr35Ni and 35Cr45Ni alloy surface under the low oxygen partialpressure atmosphere of a H2-H2O mixture. The composition and phase structure of the oxide films were analyzed ...Anti-coking oxide films were prepared on a 25Cr35Ni and 35Cr45Ni alloy surface under the low oxygen partialpressure atmosphere of a H2-H2O mixture. The composition and phase structure of the oxide films were analyzed by energydispersive spectroscopy (EDS), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The anti-cokingperformance of a mini tube made of a HP40 (25Cr35Ni) alloy was evaluated on a bench scale pyrolysis and coking test unit.The results showed that the surface Fe and Ni content decreased after the oxidation of the two alloys in a low oxygen partialpressure atmosphere. The oxide films were mainly composed of MnCr_(2)O_(4) and Cr_(2)O_(3). The average mass of coke in the minitube with oxide film decreased by 87% relative to that of a tube without an oxide film when the cracking temperature was 900℃. The ethylene, propylene, and butadiene yields in the pyrolysis tests were almost the same for the mini tubes withand without an oxide film. The oxide film on the alloy surface effectively inhibited catalytic filamentous coke formation.An industrial test showed that the run length of the cracking furnace with the in-situ coating technology was significantlyextended.展开更多
Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I_(1−x)Br_(x))_(3) alloys as potential DUV light e...Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I_(1−x)Br_(x))_(3) alloys as potential DUV light emitters.Based on rigorous first-principles hybrid functional calculations,we find that CsMgI_(3) has an indirect bandgap,while CsMgBr_(3) has a direct bandgap.Further,we employ a band unfolding technique for alloy supercell calculations to investigate the critical Br concentration in CsMg(I_(1−x)Br_(x))_(3) associated with the crossover from an indirect to a direct bandgap,which is found to be∼0.36.Thus,CsMg(I_(1−x)Br_(x))_(3) alloys with 0.366≤6≤1 cover a wide range of direct bandgap(4.38–5.37 eV;284–231 nm),falling well into the DUV regime.Our study will guide the development of efficient DUV light emitters.展开更多
Since the superior mechanical,chemical and physical properties of high-entropy alloys(HEAs)were discovered,they have gradually become new emerging candidates for renewable energy applications.This review presents the ...Since the superior mechanical,chemical and physical properties of high-entropy alloys(HEAs)were discovered,they have gradually become new emerging candidates for renewable energy applications.This review presents the novel applications of HEAs in thermoelectric energy conversion.Firstly,the basic concepts and structural properties of HEAs are introduced.Then,we discuss a number of promising thermoelectric materials based on HEAs.Finally,the conclusion and outlook are presented.This article presents an advanced understanding of the thermoelectric properties of HEAs,which provides new opportunities for promoting their applications in renewable energy.展开更多
Solid-state cooling technologies have been considered as potential alternatives for vapor compression cooling systems.The search for refrigeration materials displaying a unique combination of pronounced caloric effect...Solid-state cooling technologies have been considered as potential alternatives for vapor compression cooling systems.The search for refrigeration materials displaying a unique combination of pronounced caloric effect,low hysteresis,and high reversibility on phase transformation was very active in recent years.Here,we achieved increase in the elastocaloric reversibility and decrease in the friction dissipation of martensite transformations in the superelastic nano-grained NiTi alloys obtained by cold rolling and annealing treatment,with very low stress hysteresis(6.3 MPa)under a large applied strain(5%).Large adiabatic temperature changes(△T_(max)=16.3 K atε=5%)and moderate COP_(mater)values(maximum COP_(mater)=11.8 atε=2%)were achieved.The present nano-grained NiTi alloys exhibited great potential for applications as a highly efficient elastocaloric material.展开更多
The ocean is one of the essential fields of national defense in the future,and more and more attention is paid to the lightweight research of Marine equipment and materials.This study it is to develop a Machine learni...The ocean is one of the essential fields of national defense in the future,and more and more attention is paid to the lightweight research of Marine equipment and materials.This study it is to develop a Machine learning(ML)-based prediction method to study the evolution of the mechanical properties of Al-Li alloys in the marine environment.We obtained the mechanical properties of Al-Li alloy samples under uniaxial tensile deformation at different exposure times through Marine exposure experiments.We obtained the strain evolution by digital image correlation(DIC).The strain field images are voxelized using 2D-Convolutional Neural Networks(CNN)autoencoders as input data for Long Short-Term Memory(LSTM)neural networks.Then,the output data of LSTM neural networks combined with corrosion features were input into the Back Propagation(BP)neural network to predict the mechanical properties of Al-Li alloys.The main conclusions are as follows:1.The variation law of mechanical properties of2297-T8 in the Marine atmosphere is revealed.With the increase in outdoor exposure test time,the tensile elastic model of 2297-T8 changes slowly,within 10%,and the tensile yield stress changes significantly,with a maximum attenuation of 23.6%.2.The prediction model can predict the strain evolution and mechanical response simultaneously with an error of less than 5%.3.This study shows that a CNN/LSTM system based on machine learning can be built to capture the corrosion characteristics of Marine exposure experiments.The results show that the relationship between corrosion characteristics and mechanical response can be predicted without considering the microstructure evolution of metal materials.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.51301102)the Science and Technology Commission of Shanghai Municipality,China(Grant No.15ZR1416000)
文摘In the present work, the effects of Ni atoms and vacancy concentrations （0.1%, 0.5%, 1.0%） on the formation process of Cu solute clusters are investigated for Fe-1.24%Cu-0.62%Ni alloys by molecular dynamics （MD） simulations. The presence of Ni is beneficial to the nucleation of Cu precipitates and has little effect on coarsening rate in the later stage of aging. This result is caused by reducing the diffusion coefficient of Cu clusters and the dynamic migration of Ni atoms. Additionally, there are little effects of Ni on Cu precipitates as the vacancy concentration reaches up to 1.0%, thereby explaining the embrittlement for reactor pressure vessel （RPV） steel. As a result, the findings can hopefully provide the important information about the essential mechanism of Cu cluster formation and a better understanding of ageing phenomenon of RPV steel. Furthermore, these original results are analyzed with a simple model of Cu diffusion, which suggests that the same behavior could be observed in Cu-containing alloys.
基金supported by the National Natural Science Foundation of China(Nos.12022515 and 11975304)the Youth Innovation Promotion Association,Chinese Academy of Sciences(No.Y202063)。
文摘The synergistic damage effect of irradiation and corrosion of reactor structural materials has been a prominent research focus.This paper provides a comprehensive review of the synergistic effects on the third-and fourth-generation fission nuclear energy structural materials used in pressurized water reactors and molten salt reactors.The competitive mechanisms of multiple influencing factors,such as the irradiation dose,corrosion type,and environmental temperature,are summarized in this paper.Conceptual approaches are proposed to alleviate the synergistic damage caused by irradiation and corrosion,thereby promoting in-depth research in the future and solving this key challenge for the structural materials used in reactors.
基金Project supported by National Science and Technology Major Project of China(Grant No.2017-IV-0003-0040)Fundamental Research Funds for the Central Universities in NWPU,China(Grant No.31020180QD088)+2 种基金the National Natural Science Foundation of China(Grant Nos.12002275 and 51904015)the Natural Science Foundation of Shaanxi Province,China(Grant No.2020JQ-125)General Program of Science and Technology Development Project of Beijing Municipal Education Commission,China(Grant No.KM202010005008).
文摘Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys.However,the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies.In the present work,we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys.The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared.A most suitable potential function for the mechanical deformation is critically selected,and based on it,the role of strain rate on the mechanical deformation is investigated.
基金the scientific research project of China Petroleum&Chemical Corporation(Grant No.411048).
文摘Anti-coking oxide films were prepared on a 25Cr35Ni and 35Cr45Ni alloy surface under the low oxygen partialpressure atmosphere of a H2-H2O mixture. The composition and phase structure of the oxide films were analyzed by energydispersive spectroscopy (EDS), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The anti-cokingperformance of a mini tube made of a HP40 (25Cr35Ni) alloy was evaluated on a bench scale pyrolysis and coking test unit.The results showed that the surface Fe and Ni content decreased after the oxidation of the two alloys in a low oxygen partialpressure atmosphere. The oxide films were mainly composed of MnCr_(2)O_(4) and Cr_(2)O_(3). The average mass of coke in the minitube with oxide film decreased by 87% relative to that of a tube without an oxide film when the cracking temperature was 900℃. The ethylene, propylene, and butadiene yields in the pyrolysis tests were almost the same for the mini tubes withand without an oxide film. The oxide film on the alloy surface effectively inhibited catalytic filamentous coke formation.An industrial test showed that the run length of the cracking furnace with the in-situ coating technology was significantlyextended.
基金supported by the National Natural Science Foundation of China(Grant Nos.52172136,12088101,11991060,and U2230402)。
文摘Materials for deep-ultraviolet(DUV)light emission are extremely rare,significantly limiting the development of efficient DUV light-emitting diodes.Here we report CsMg(I_(1−x)Br_(x))_(3) alloys as potential DUV light emitters.Based on rigorous first-principles hybrid functional calculations,we find that CsMgI_(3) has an indirect bandgap,while CsMgBr_(3) has a direct bandgap.Further,we employ a band unfolding technique for alloy supercell calculations to investigate the critical Br concentration in CsMg(I_(1−x)Br_(x))_(3) associated with the crossover from an indirect to a direct bandgap,which is found to be∼0.36.Thus,CsMg(I_(1−x)Br_(x))_(3) alloys with 0.366≤6≤1 cover a wide range of direct bandgap(4.38–5.37 eV;284–231 nm),falling well into the DUV regime.Our study will guide the development of efficient DUV light emitters.
基金Project supported by the Natural Science Foundation of Jiangsu Province of China(Grant Nos.BK20220407 and BK20220428)。
文摘Since the superior mechanical,chemical and physical properties of high-entropy alloys(HEAs)were discovered,they have gradually become new emerging candidates for renewable energy applications.This review presents the novel applications of HEAs in thermoelectric energy conversion.Firstly,the basic concepts and structural properties of HEAs are introduced.Then,we discuss a number of promising thermoelectric materials based on HEAs.Finally,the conclusion and outlook are presented.This article presents an advanced understanding of the thermoelectric properties of HEAs,which provides new opportunities for promoting their applications in renewable energy.
基金Project supported by the Science Fund of the Key Laboratory of Cryogenic Science and Technology(Grant Nos.CRYO20230203 and CRYO202106)the National Natural Science Foundation of China(Grant Nos.51872299 and 52071223)the National Key Research and Development Program of China(Grant No.2019YFA0704904)。
文摘Solid-state cooling technologies have been considered as potential alternatives for vapor compression cooling systems.The search for refrigeration materials displaying a unique combination of pronounced caloric effect,low hysteresis,and high reversibility on phase transformation was very active in recent years.Here,we achieved increase in the elastocaloric reversibility and decrease in the friction dissipation of martensite transformations in the superelastic nano-grained NiTi alloys obtained by cold rolling and annealing treatment,with very low stress hysteresis(6.3 MPa)under a large applied strain(5%).Large adiabatic temperature changes(△T_(max)=16.3 K atε=5%)and moderate COP_(mater)values(maximum COP_(mater)=11.8 atε=2%)were achieved.The present nano-grained NiTi alloys exhibited great potential for applications as a highly efficient elastocaloric material.
基金supported by the Southwest Institute of Technology and Engineering cooperation fund(Grant No.HDHDW5902020104)。
文摘The ocean is one of the essential fields of national defense in the future,and more and more attention is paid to the lightweight research of Marine equipment and materials.This study it is to develop a Machine learning(ML)-based prediction method to study the evolution of the mechanical properties of Al-Li alloys in the marine environment.We obtained the mechanical properties of Al-Li alloy samples under uniaxial tensile deformation at different exposure times through Marine exposure experiments.We obtained the strain evolution by digital image correlation(DIC).The strain field images are voxelized using 2D-Convolutional Neural Networks(CNN)autoencoders as input data for Long Short-Term Memory(LSTM)neural networks.Then,the output data of LSTM neural networks combined with corrosion features were input into the Back Propagation(BP)neural network to predict the mechanical properties of Al-Li alloys.The main conclusions are as follows:1.The variation law of mechanical properties of2297-T8 in the Marine atmosphere is revealed.With the increase in outdoor exposure test time,the tensile elastic model of 2297-T8 changes slowly,within 10%,and the tensile yield stress changes significantly,with a maximum attenuation of 23.6%.2.The prediction model can predict the strain evolution and mechanical response simultaneously with an error of less than 5%.3.This study shows that a CNN/LSTM system based on machine learning can be built to capture the corrosion characteristics of Marine exposure experiments.The results show that the relationship between corrosion characteristics and mechanical response can be predicted without considering the microstructure evolution of metal materials.
