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材料科学技术（英文版）
材料科学技术（英文版）

胡壮麟

月刊

1005-0302

jmst@imr.ac.cn

024-83978208

110016

沈阳市沈河区文化路72号

材料科学技术（英文版）/Journal Journal of Materials Science & TechnologyCSCDCSTPCD北大核心EISCI
查看更多>>本刊简称《JMST》，（ISSN 1005-0302，CN 21-1315/TG）。1985年创刊。是中国科协主管，中国金属学会，中国材料研究学会和中国科学院金属研究所联合主办的国际性英文期刊，以“加强国际交流，扩大学术影响，服务经济建设”为办刊宗旨，刊登世界各国的具有创新性和较高学术水平的原始性论文，并设有物约综述、快报、简讯及国内外材料界杰出学者简介等栏目，内容包括金属材料、无机非金属材料、复合材料及有机高分子材料等。
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    First-principles calculation on the electronic structures,phonon dynamics,and electrical conductivities of Pb10(PO4)6O and Pb9Cu(PO4)6O compounds

    L.Y.HaoE.G.Fu
    218-224页
    查看更多>>摘要：Superconducting materials with high critical temperature have the potential to revolutionize many fields,including military,electronic communications,and power energy.Therefore,scientists around the world have been tirelessly working with the ultimate goal of achieving high-temperature superconductivity.In 2023,a preprint by Lee et al.in South Korea claimed the discovery of ultra-high-temperature supercon-ductivity with a critical temperature of up to 423 K in Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037),which caused a worldwide sensation and attention.Herein,the electronic structures,phonon dynamics,and electrical conductivities of LK-99 and its parent compound lead-apatite have been calculated using first-principles methods.The results show that the lead-apatite compound and the LK-99 compound are insulator and half-metal respectively.The flat band characteristic is consistent with previ-ous calculations.The electrical conductivity of the LK-99 compound shows two extreme points,and the electrical conductivity along the C-axis increases significantly after 400 K.The phonon dispersion spectra of the compounds were investigated,demonstrating their dynamic instability.
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    Hydrogen trapping and diffusion in polycrystalline nickel:The spectrum of grain boundary segregation

    Yu DingHaiyang YuMeichao LinMichael Ortiz...
    225-236页
    查看更多>>摘要：Hydrogen as an interstitial solute at grain boundaries(GBs)can have a catastrophic impact on the me-chanical properties of many metals.Despite the global research effort,the underlying hydrogen-GB in-teractions in polycrystals remain inadequately understood.In this study,using Voronoi tessellations and atomistic simulations,we elucidate the hydrogen segregation energy spectrum at the GBs of polycrys-talline nickel by exploring all the topologically favorable segregation sites.Three distinct peaks in the en-ergy spectrum are identified,corresponding to different structural fingerprints.The first peak(-0.205 eV)represents the most favorable segregation sites at GB core,while the second and third peaks account for the sites at GB surface.By incorporating a thermodynamic model,the spectrum enables the determina-tion of the equilibrium hydrogen concentrations at GBs,unveiling a remarkable two to three orders of magnitude increase compared to the bulk hydrogen concentration reported in experimental studies.The identified structures from the GB spectrum exhibit vastly different behaviors in hydrogen segregation and diffusion,with the low-barrier channels inside GB core contributing to short-circuit diffusion,while the high energy gaps between GB and neighboring lattice serving as on-plane diffusion barriers.Mean square displacement analysis further confirms the findings,and shows that the calculated GB diffusion coefficient is three orders of magnitude greater than that of lattice.The present study has a significant implication for practical applications since it offers a tool to bridge the gap between atomic-scale interactions and macroscopic behaviors in engineering materials.
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    Comprehensive investigation on the structural,electronic and mechanical properties of T-Mg32(Al,Zn)49 phases in Al-Mg-Zn alloys

    Boyu XueWei XiaoXiwu LiGuanjun Gao...
    237-246页
    查看更多>>摘要：In the development process of crossover aluminum alloys,T-Mg32(Al,Zn)49 phases play a significant role in the precipitation strengthening effect.However,comprehensive understandings of the structural char-acteristics,interactions among alloying elements,mechanical property dependence on composition vari-ation,effects of doping and defects etc.are still inadequate.A combination of density functional theory(DFT)calculations and special quasi-random structures(SQSs)was applied to investigate the formation energies,lattice parameters,electronic structures and mechanical properties of the disordered T-phases,as well as the effects of possible defects and alloying elements.The formation energy and lattice constant of the T-phase gradually vary from 0 to-0.12 eV/atom and from 1.460 to 1.405 nm,respectively,with in-creasing Zn contents.Zn-3d orbitals exhibit stronger hybridization with Al-3s than Mg-3s orbitals,and this is further enhanced by increasing Zn contents,leading to improved covalency and mechanical prop-erties of the T-phase.The T-phases show good ductility according to the Poisson's ratio v,Cauchy's pres-sure and G/B.The A site is more favorable to remain vacant in Al-rich and Zn-poor environments,which is consistent with the previous experimental observations.For alloying elements,Zn atoms tends to occupy Al atoms at the B,C and F sites and Mg atoms at the G sites.Both Cu and Ag elements can decrease the formation energy of T-phases and possibly produce a greater number of T-phases during the precipitation process.The effect of Ag is more significant relative to Cu due to the deeper orbital hybridization.The computational results show good agreement with previous experimental data and provide new insights into the compositional design of new Al-Mg-Zn alloys.
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    Microstructure features induced by fatigue crack initiation up to very-high-cycle regime for an additively manufactured aluminium alloy

    Xiangnan PanLeiming DuGuian QianYoushi Hong...
    247-260页
    查看更多>>摘要：Fatigue failure can still occur beyond 107 cycles,i.e.very-high-cycle fatigue(VHCF),in many metallic materials,such as aluminium alloys and high-strength steels.For VHCF of high-strength steels,a fine granular area(FGA)surrounding an inclusion is commonly identified as the characteristic region of crack initiation on the fracture surface.However,no such FGA feature and related crack initiation behaviour were observed in VHCF of conventionally cast or wrought aluminium alloys.Here,we first reported the distinct mechanisms of crack initiation and early growth,namely the microstructure feature and the role of FGA in VHCF performance for an additively manufactured(AM)AISi10Mg alloy.The AM pores play a key role in fatigue crack initiation similar to that of the inclusions in high-strength steels,resulting in almost identical FGA behaviour for different materials under a range of mean stress with a stress ratio at R＜0 or R＞0.The profile microstructure of FGA is identified as a nanograin layer with Si rearrangement and grain boundary transition.This process consumes a large amount of cyclic plastic energy making FGA undertake a vast majority of VHCF life.These results will deepen the understanding of VHCF nature and shed light on crack initiation mechanism of other aluminium and AM alloys.
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