Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compos...Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compositions for target mechanical properties.We apply Bayesian exploration for the CuZrAl composition,a paradigmatic metallic glass known for its good glass forming ability.We exploit an automated loop with an online database,a Bayesian optimization algorithm,and molecular dynamics simulations.From the ubiquitous 50/50 CuZr starting point,we map the composition landscape,changing the ratio of elements and adding aluminum,to characterize the yield stress and the shear modulus.This approach demonstrates with relatively modest effort that the system has an optimal composition window for the yield stress around aluminum concentration cAl=15%and zirconium concentration cZr=30%.We also explore several cooling rates(“process parameters”)and find that the best mechanical properties for a composition result from being most affected by the cooling procedure.Our Bayesian approach paves the novel way for the design of metallic glasses with“small data”,with an eye toward both future in silico design and experimental applications exploiting this toolbox.展开更多
A superiority in interfacial bonding is favorable to fabricate high-strength conductive composites for electrical contact applications.In the present work,high strength and high conductivity multi-scale metallic glass...A superiority in interfacial bonding is favorable to fabricate high-strength conductive composites for electrical contact applications.In the present work,high strength and high conductivity multi-scale metallic glass composites(including micron-scale Cu Zr Al metallic glass reinforcement,hundred-nanometer-scale Cu Cr Zr crystalline grain matrix,and nano-scale precipitated phase)were fabricated by a one-step spark plasma sintering(SPS).The strength and conductivity of the bulk copper matrix metallic glass composites(BCMGCs)were enhanced simultaneously with the increase in the sintering pressure of the SPS.The excellent performance is attributed to the improved interfacial bonding between the metallic glass reinforcement and the copper alloy matrix due to the high pressure assisted by temperature and pulsed current.In particular,the precipitation of nanoprecipitates at the interface further reduces the interfacial resistance and improves the mechanical properties of the composites.This work broadens the horizon for the selection and optimization of reinforcements and manufacturing processes for high-performance electrical contact materials(ECMs).展开更多
基金supported by the European Union Horizon 2020 research and innovation program under grant agreement no.857470 and from the European Regional Development Fund via the Foundation for Polish Science International Research Agenda PLUS program grant No.MAB PLUS/2018/8support from the Academy of Finland(361245 and 317464)+4 种基金from the Finnish Cultural Foundation.S.B.acknowledges support from the National Science Center in Poland through the SONATA BIS grant DEC-2023/50/E/ST3/00569from the Foundation for Polish Science in Poland through the FIRST TEAM FENG.02.02-IP.05-0177/23 projectsupport from the FinnCERES flagship(151830423)Business Finland(211835,211909,and 211989)Future Makers programs.The authors acknowledge the computational resources provided by the Aalto University School of Science“Science-IT”project.
文摘Designing metallic glasses in silico is a major challenge in materials science given their disordered atomic structure and the vast compositional space to explore.Here,wetackle this challenge by finding optimal compositions for target mechanical properties.We apply Bayesian exploration for the CuZrAl composition,a paradigmatic metallic glass known for its good glass forming ability.We exploit an automated loop with an online database,a Bayesian optimization algorithm,and molecular dynamics simulations.From the ubiquitous 50/50 CuZr starting point,we map the composition landscape,changing the ratio of elements and adding aluminum,to characterize the yield stress and the shear modulus.This approach demonstrates with relatively modest effort that the system has an optimal composition window for the yield stress around aluminum concentration cAl=15%and zirconium concentration cZr=30%.We also explore several cooling rates(“process parameters”)and find that the best mechanical properties for a composition result from being most affected by the cooling procedure.Our Bayesian approach paves the novel way for the design of metallic glasses with“small data”,with an eye toward both future in silico design and experimental applications exploiting this toolbox.
基金financially supported by the Shenzhen Knowledge Innovation Plan-Fundamental Research(Discipline Distribution)(No.JCYJ20180507184623297)the National Natural Science Foundation of China(No.51871077)+3 种基金the Guangdong Basic and Applied Basic Research Foundation(No.2021A1515012626)the Shenzhen Science and Technology Plan-Technology Innovation(No.KQJSCX20180328165656256)the Development and Reform Commission of Shenzhen Municipality-Shenzhen R&D Center for Albased Hydrogen Hydrolysis Materials(No.ZX20190229)the Startup Foundation from Shenzhen and Startup Foundation from Harbin Institute of Technology(Shenzhen)。
文摘A superiority in interfacial bonding is favorable to fabricate high-strength conductive composites for electrical contact applications.In the present work,high strength and high conductivity multi-scale metallic glass composites(including micron-scale Cu Zr Al metallic glass reinforcement,hundred-nanometer-scale Cu Cr Zr crystalline grain matrix,and nano-scale precipitated phase)were fabricated by a one-step spark plasma sintering(SPS).The strength and conductivity of the bulk copper matrix metallic glass composites(BCMGCs)were enhanced simultaneously with the increase in the sintering pressure of the SPS.The excellent performance is attributed to the improved interfacial bonding between the metallic glass reinforcement and the copper alloy matrix due to the high pressure assisted by temperature and pulsed current.In particular,the precipitation of nanoprecipitates at the interface further reduces the interfacial resistance and improves the mechanical properties of the composites.This work broadens the horizon for the selection and optimization of reinforcements and manufacturing processes for high-performance electrical contact materials(ECMs).
