The concurrent segregation of multiple solute elements at grain boundaries(GBs),also known as co-segregation,is a pervasive interfacial behavior that governs microstructural evolution and influences many properties of...The concurrent segregation of multiple solute elements at grain boundaries(GBs),also known as co-segregation,is a pervasive interfacial behavior that governs microstructural evolution and influences many properties of high-entropy alloys(HEAs).However,accurately predicting co-segregation behavior in HEAs is a challenging task due to the vast compositional space and complex interactions among multiple solute elements.In this paper,we developed a scalarization-based Bayesian optimization(SBO)framework integrated with high-throughput atomistic simulations to efficiently explore and optimize the large compositional space of CrMnFeCoNi HEAs for targeted co-segregation behavior and other desirable interfacial properties.Specifically,Thompson sampling is adopted to explore the input compositional space and identify HEA candidates representing two extremes:the strongest and weakest co-segregation of Cr and Mn at CrMnFeCoNi GBs.These SBO-predicted segregation extremes are subsequently validated by hybrid molecular dynamics/Monte Carlo simulations and first-principles calculations.Furthermore,electronic structure calculations demonstrate that the co-segregation of Cr and Mn can be ascribed to the hybridization of their d valence electrons promoted by the presence of Fe.While this SBO framework focuses on segregation behavior,it can be easily extended to optimize a wide range of interfacial properties in multicomponent systems.This study establishes a new paradigm for designing advanced HEAs through interfacial property optimization.展开更多
Holography is an optical technique that records and reconstructs the light wavefront to generate desired images,emerging as a promising candidate for various display applications.The development of holography has been...Holography is an optical technique that records and reconstructs the light wavefront to generate desired images,emerging as a promising candidate for various display applications.The development of holography has been closely associated with computer-generated holography,in which the discretized phase and amplitude distributions of electromagnetic waves are computationally calculated and physically implemented using optical devices such as spatial light modulators and diffractive optical elements.In parallel,a variety of iterative phase retrieval algorithms,most notably the Gerchberg–Saxton(GS)algorithm,have also been studied to improve the fidelity and accuracy of the hologram reconstruction.1,2 Despite these advances,conventional implementations suffer from intrinsic limitations such as undesired higher-order diffraction,low spatial resolution,restricted viewing angles,and system bulkiness.展开更多
基金support by the DOE Award DE-SC0025431The research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 using NERSC award BES-ERCAP0031213This work was also supported by a user project at the Center for Nanophase Materials Sciences (CNMS), a US DOE Office of Science User Facility, operated at Oak Ridge National Laboratory. Computations used resources of the National Energy Research Scientific Computing Center (NERSC), a US DOE Office of Science User Facility using NERSC award BES-ERCAP0027465 and ERCAP0031261.
文摘The concurrent segregation of multiple solute elements at grain boundaries(GBs),also known as co-segregation,is a pervasive interfacial behavior that governs microstructural evolution and influences many properties of high-entropy alloys(HEAs).However,accurately predicting co-segregation behavior in HEAs is a challenging task due to the vast compositional space and complex interactions among multiple solute elements.In this paper,we developed a scalarization-based Bayesian optimization(SBO)framework integrated with high-throughput atomistic simulations to efficiently explore and optimize the large compositional space of CrMnFeCoNi HEAs for targeted co-segregation behavior and other desirable interfacial properties.Specifically,Thompson sampling is adopted to explore the input compositional space and identify HEA candidates representing two extremes:the strongest and weakest co-segregation of Cr and Mn at CrMnFeCoNi GBs.These SBO-predicted segregation extremes are subsequently validated by hybrid molecular dynamics/Monte Carlo simulations and first-principles calculations.Furthermore,electronic structure calculations demonstrate that the co-segregation of Cr and Mn can be ascribed to the hybridization of their d valence electrons promoted by the presence of Fe.While this SBO framework focuses on segregation behavior,it can be easily extended to optimize a wide range of interfacial properties in multicomponent systems.This study establishes a new paradigm for designing advanced HEAs through interfacial property optimization.
基金financially supported by the POSCO-POSTECH-RIST Convergence Research Center program funded by POSCOthe National Research Foundation grant(Grant No.RS-2022-NR067559)funded by the Ministry of Science and ICT(MSIT)of the Korean government.
文摘Holography is an optical technique that records and reconstructs the light wavefront to generate desired images,emerging as a promising candidate for various display applications.The development of holography has been closely associated with computer-generated holography,in which the discretized phase and amplitude distributions of electromagnetic waves are computationally calculated and physically implemented using optical devices such as spatial light modulators and diffractive optical elements.In parallel,a variety of iterative phase retrieval algorithms,most notably the Gerchberg–Saxton(GS)algorithm,have also been studied to improve the fidelity and accuracy of the hologram reconstruction.1,2 Despite these advances,conventional implementations suffer from intrinsic limitations such as undesired higher-order diffraction,low spatial resolution,restricted viewing angles,and system bulkiness.
