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phase stability,Magnetic Properties,and Martensitic Transformation of Ni_(2−x)Mn_(1+x+y)Sn_(1−y) Heusler Alloy with Excess Mn by First‑Principles Calculations

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Acta Metallurgica Sinica(English Letters) 2023年第3期36卷 513-528页

作者： Yu Zhang Jing Bai Ziqi Guan Xinzeng Liang Yansong Li Jianglong Gu Yudong Zhang Claude Esling Xiang Zhao Liang Zuo Key Laboratory for Anisotropy and Texture of Materials(Ministry of Education) School of Material Science and EngineeringNortheastern UniversityShenyang 110819China Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province School of Resources and MaterialsNortheastern University at QinhuangdaoQinhuangdao 066004PR China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066004China Laboratoire d’Etude des Microstructures et de Mecanique des Materiaux UMR 7239LEM3CNRSUniversity of Lorraine57045 MetzFrance

The phase stability,magnetic properties,martensitic transformation,and electronic properties of the Ni_(2−x)Mn_(1+x+y)Sn_(1−y) system with excess Mn have been systematically investigated by the first-principles calculations.Results indicate that the excess Mn atoms will directly occupy the sublattices of Ni(MnNi)or Sn(MnSn).The formation energy(Ef)of the austenite has a relationship with the Mn content:Ef=135.27(1+x+y)−293.01,that is,the phase stability of the austenite decreases gradually with the increase in Mn content.According to the results of the formation energy of austenite,there is an antiparallel arrangement of the magnetic moment between the excess and normal Mn atoms in the Ni_(2−x)Mn_(1+x+y)Sn_(1−y)(x=0 or y=0)system,while the magnetic moment direction of the normal Mn atoms arranges antiparallel to that of MnNi atoms and parallel to that of MnSn atoms in the Ni_(2−x)Mn_(1+x+y)Sn_(1−y)(x,y≠0)system.The martensitic transformation occurs in some Ni_(2−x)Mn_(1+x+y)Sn_(1−y)(x,y≠0)alloys with large magnetic moments of ferrimagnetic austenite.Besides,the valence electrons tend to distribute around the Ni or MnNi atoms and mainly bond with the normal Mn atoms.The results of this work can lay a theoretical foundation for further development of the Ni_(2−x)Mn_(1+x+y)Sn_(1−y) system as the potential ferromagnetic shape memory alloys.

关键词： Ni-Mn-Sn First-principles calculations phase stability Magnetic property Martensitic transformation

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phase stability and Reactions of Subducting CaCO_(3)under Upper Mantle Conditions

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Acta Geologica Sinica(English Edition) 2023年第1期97卷 309-315页

作者： GUI Weibin SHEN Kewei LIU Jin Center for High Pressure Science and Technology Advanced Research Beijing 100193China Center for High Pressure Science State Key Laboratory of Metastable Materials Science and TechnologyYanshan UniversityQinhuangdaoHebei 066004China

CaCO_(3)is an important component of marine sediments and one of the major deep-carbon carriers at subduction zones.Some subducted CaCO_(3)can be dissolved in subduction fluids and recycled back to the surface via arc volcanoes degassing.At the same time,there still remain large amounts of CaCO_(3)and its reaction products,which could be further transported into Earth's deep interior.These internal processes link atmosphere,hydrosphere and biosphere with the deep solid Earth,modifying the environments of our planet.In this review,we summarize current understanding from high pressure-temperature experiments and field petrological observations on the physical and chemical properties of CaCO_(3).In particular,the phase stability and reactions of CaCO_(3)largely control the migration and reservation of oxidized carbon in subducting slabs.Finally,we present several critical but unsolved questions on CaCO_(3)subducting in the deep mantle.

关键词： calcium carbonates phase stability subducting carbon upper mantle subduction zone

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Long-term ultrastable frequency dissemination via a 50-km spooled fiber link using a two-section DFB laser

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Chinese Optics Letters 2024年第1期22卷 164-169页

作者：尹知谦张川博管世健周昕王亚光王磊磊郑满航刘奕彤张云山朱兴邦方涛陈向飞 Engineering Research Center of Precision Photonics Integration and System Application Ministry of Education&Key Laboratory of Intelligent Optical Sensing and ManipulationMinistry of Education&National Laboratory of Solid State Microstructures&College of Engineering and Applied Sciences&Institute of Optical Communication Engineering&Nanjing University-Tongding Joint Lab for Large-Scale Photonic Integrated CircuitsNanjing UniversityNanjing 210023China College of Electronics and Optical Engineering and College of Flexible Electronics Nanjing University of Posts and TelecommunicationsNanjing 210023China The 41st Research Institute of China Electronics Technology Group Corp Qingdao 266000China

The stable long-distance transmission of radio-frequency(RF)signals holds significant importance from various aspects,including the comparison of optical frequency standards,remote monitoring and control,scientific research and experiments,and RF spectrum management.We demonstrate a scheme where an ultrastable frequency signal was transmitted over a 50 km coiled fiber.The optical RF signal is generated using a two-section distributed feedback(DFB)laser for direct modulation based on the reconstruction equivalent chirp(REC)technique.The 3-dB modulation bandwidth of the two-section DFB laser is 18 GHz and the residual phase noise of-122.87 dBc/Hz is achieved at 10-Hz offset frequency.We report a short-term stability of 1.62×10^(-14)at an average time of 1 s and a long-term stability of 6.55×10^(-18)at the measurement time of 62,000 s when applying current to the front section of the DFB laser.By applying power to both sections,the stability of the system improves to 4.42×10^(-18)within a testing period of 56,737 s.Despite applying temperature variations to the transmission link,long-term stability of 8.63×10^(-18)at 23.9 h can still be achieved.

关键词： frequency dissemination two-section DFB laser phase stability

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First-Principles Investigation on phase stability,Elastic and Magnetic Properties of Boron Doping in Ni-Mn-Ti Alloy

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Acta Metallurgica Sinica(English Letters) 2022年第7期35卷 1175-1183页

作者： Chenchen Xiong Jing Bai Yansong Li Jianglong Gu Xinzeng Liang Ziqi Guan Yudong Zhang Claude Esling Xiang Zhao Liang Zuo Key Laboratory for Anisotropy and Texture of Materials Northeastern UniversityShenyang 110819China School of Resources and Materials Northeastern University at QinhuangdaoQinhuangdao 066004China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066004China Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province Qinhuangdao 066004China Laboratoire d’Étude des Microstructures et de Mécanique des Matériaux UMR 7239LEM3CNRSUniversity of Lorraine57045 MetzFrance

The all-d-metal Ni-Mn-Ti Heusler alloy has giant elastocaloric eff ect and excellent mechanical properties,which is diff erent from the conventional Ni-Mn-based Heusler alloys.In this work,the preferred site occupation,phase stability,martensitic transformation,magnetic properties,and electronic structure of the B-doped Ni_(2)Mn_(1.5)Ti_(0.5)alloys are systematically investigated by the fi rst-principles calculations.The results show that B atoms preferentially occupy the octahedral interstitial.The doped B atoms tend to exist in the(Ni_(2)Mn_(1.5)Ti_(0.5))_(1-x)B_(x)(x=0.03,0.06,0.09)alloy in the form of aggregation distribution,and the martensitic transformation temperature decreases with the increase in the B content.For octahedral interstitial doping,the toughness and plasticity of the(Ni_(2)Mn_(1.5)Ti_(0.5))_(1-x)B_(x) alloys decrease,but the strength and rigidity are greatly enhanced.This is because a small part of the d-d hybridization in ternary Ni-Mn-Ti alloy is replaced by the p-d hybridization in Ni-Mn-Ti-B alloy.

关键词： Ni-Mn-Ti First-principles calculations phase stability Elastic properties Magnetic properties

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Manipulation of magnetocaloric and elastocaloric effects in Ni-Mn-In alloys by lattice volume and magnetic variation:Effect of Co and Fe co-doping

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Journal of Materials Science & Technology 2024年第5期172卷 156-165页

作者： Xinzeng Liang Chi Zhang Jing Bai Jianglong Gu Yudong Zhang Claude Esling Xiang Zhao Liang Zuo School of Materials Science and Engineering Shenyang University of TechnologyShenyang 110870China Key Laboratory for Anisotropy and Texture of Materials Northeastern UniversityShenyang 110819China School of Resources and Materials Northeastern University at QinhuangdaoQinhuangdao 066004China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066004China Laboratoire d’Étude des Microstructures et de Mécanique des Matériaux LEM3 CNRSUMR 7239University of Lorraine57045 MetzFrance

The effects of Co and Fe co-doping Ni-Mn-In alloy on the phase stability,lattice parameters,mag-netic properties,and electronic structures are systematically investigated by using the first-principles calculations.Results indicate that Fe atoms replace the excess Mn2 atoms by direct and indirect coex-istence(Fe→Mn 2 and Fe→In→Mn2);Co substitutes the Ni atoms by direct substitution(Co→Ni)for the Ni-Mn-In alloy.The austenites all exhibit the ferromagnetic(FM)state for the studied composi-tions.The NM martensites are in the ferrimagnetic(FIM-1)state for the Ni_(2)Mn_(1.5)In_(0.5),Ni_(2)Mn_(1.25)In_(0.5)Fe 0.25,Ni_(1.75)Mn_(1.5)In_(0.5)Co_(0.25),and Ni_(1.75)Mn_(1.25)In_(0.5)Co_(0.25)Fe 0.25 alloys,while the other compositions are in the FM state.The phase stability of austenite and martensite decreases with increasing Co and Fe co-doping.A magnetic-structural coupling transition occurs at xphase stability,magneto-structure coupling,△V/V 0 and c/a ratio,one can predict that the Ni_(2)-x Mn_(1.5)-y In_(0.5)Co x Fe y alloy with Co content 0≤x≤0.25 and Fe content 0≤y≤0.05 is predicted to have good magneto-controlled functional behavior.

关键词： Ni-Mn-In-Co-Fe phase stability Magnetocaloric effect Elastocaloric effect

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Atomistic mechanism of high ionic conductivity in lithium ytterbium-based halide solid electrolytes:A first-principles study

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Journal of Rare Earths 2024年第1期42卷 155-162,I0006页

作者： Limin Wang Wei Xiao Lu Sun Rong Yang Jinqiu Yu Ligen Wang State Key Laboratory of Nonferrous Metals and Processes China GRINM Group Co.Ltd.Beijing100088China GRIMAT Engineering Institute Co. Ltd.Beijing101407China General Research Institute for Nonferrous Metals Beijing100088China China Automotive Battery Research Institute Co. Ltd.Beijing101407China Rare Earth Functional Materials(Xiong'an)Innovation Center Co. Ltd.Xiong'an071700China

As the next generation of commercial automotive power batteries begins replacing liquid lithium batteries,many look towards all-solid-state batteries to pioneer the future.All-so lid-state batteries have attracted the attention of countless researchers around the world because of their high safety and high energy density.In recent times,halide solid-state electrolytes have become a research hotspot within solid-state electrolytes because of their potentially superior properties.In this paper,in the framework of DFT,we investigated the atomic mechanisms of improving the ionic conductivity and stability of Li_(3)YbCl_(6).Our calculations show that both trigonal and orthorhombic Li_(3)YbCl_(6) exhibit wide electrochemical windows and metastable properties(100 meV/atom>Ehull>0 meV/atom).However,the orthorhombic Li_(3)YbCl_(6) can be stabilized at high temperatures by taking the vibrational entropy into account,which is supported by the experimental results.Moreover,it is expected that because of the Yb/Li synergistic interactions that,due to their strong mutual coulomb repulsion,influence the Li^(+)transport behavior,the orthorhombic Li_(3)YbCl_(6) might have superior ionic conductivities with appropriate Li+migration paths determined by the Yb^(3+) distribution.Also,higher ionic conductivities can be obtained by regulating the random distribution of Li^(+) ions.Further Li^(+)-deficiency can also largely increase the ionic conductivity by invoking vacancies.This study helps gain a deeper understanding of the laws that govern ionic conductivities and stabilities and provides a certain theoretical reference for the experimental development and design of halide solid-state electrolytes.

关键词： Halide solid-state electrolytes phase stability Ionic conductivity First-principles calculations Rare earths

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Highly ordered crystallization ofα-FAPbl_(3) films via homogeneous seeds for efficient perovskite solar cells

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Journal of Energy Chemistry 2024年第7期94卷 625-634页

作者： Guohui Luo Linfeng Zhang Liyun Guo Xiuhong Geng Penghui Ren Yi Zhang Haihua Hu Xiaoping Wu Lingbo Xu Ping Lin Haiyan He Xuegong Yu Peng Wang Can Cui Key Laboratory of Optical Field Manipulation of Zhejiang Province Department of PhysicsZhejiang Sci-Tech UniversityHangzhou 310018ZhejiangChina Zhejiang Provincial Key Laboratory of Fiber Materials and Manufacturing Technology Zhejiang Sci-Tech UniversityHangzhou 310018ZhejiangChina Hangzhou City University Hangzhou 310015ZhejiangChina Key Laboratory of Solar Energy Utilization and Energy Saving Technology of Zhejiang Province Zhejiang Baima Lake Laboratory Co.Ltd.Hangzhou 310012ZhejiangChina State Key Laboratory of Silicon Materials and School of Materials Science and Engineering Zhejiang UniversityHangzhou 310027ZhejiangChina

Formamidine lead triodide(FAPbI_(3))perovskites have become the most promising photovoltaic materials for perovskite solar cells with record power conversion efficiency(PcE).However,random nucleation,phase transition,and lattice defects are still the key challenges limiting the quality of FAPbI_(3)films.Previous studies show that the introduction or adding of seeds in the precursor is effective to promote the nucleation and crystallization of perovskite films.Nevertheless,the seed-assisted approach focuses on heterogeneous seeds or hetero-composites,which inevitably induce a lattice-mismatch,the genera-tion of strain or defects,and the phase segregation in the perovskite films.Herein,we first demonstrate that high-quality perovskite films are controllably prepared usingα-and δ-phases mixed FAPbI_(3) micro-crystal as the homogeneous seeds with the one-step antisolvent method.The partially dissolved seeds with suitable sizes improve the crystallinity of the perovskite flm with preferable orientation,improved carrier lifetime,and increased carrier mobility.More importantly,theα-phase-containing seeds promote the formation of α-phase FAPbI_(3) films,leading to the reduction of residual lattice strain and the suppres-sion of I-ion migration.Besides,the adding of dimethyl 2,6-pyridine dicarboxylate(DPD)into the pre-cursor further suppresses the generation of defects,contributing to the PCE of devices prepared in air ambient being significantly improved to 23.75%,among the highest PCEs for fully air-processed FAPbl_(3) solar cells.The unpackaged target devices possess a high stability,maintaining 80%of the initial PCE under simulated solar illumination exceeding 8o0 h.

关键词： Perovskite solar cells FAPbI_(3) Homogeneous seeds Strain phase stability

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phase stability and magnetic performance of nanocrystalline Sm-Co supersaturated solid solution

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Science China(Technological Sciences) 2018年第1期61卷 129-134页

作者： LIU Dong LIU XueMei LIU GuoQuan SONG XiaoYan College of Materials Science and Engineering Key Laboratory of Advanced Functional Materials Ministry of Education of China Beijing University of Technology Beijing 100124 China Collaborative Innovation Center of Steel Technology University of Science and Technology Beijing Beijing 100083 China

A new type of Sm-Co supersaturated solid solution has been developed with a stabilized TbCu7-type structure. The high-Co single phases were stabilized in a wide temperature range in the prepared SmCo9.8.xSix(x=0–0.9) alloys by concurrent nanostructuring and Si-doping. The significant enhancement of the coercivity and remanence of the new type supersaturated solid solution are attributed to the effective pinning of the ultrafine nanograin boundaries and the high magnetocrystalline anisotropy of the solid solution. It was proposed that the high-temperature magnetic properties of the Sm-Co supersaturated solid solution depend strongly on the phase stability.

关键词： supersaturated solid solution nanocrystalline doping phase stability

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phase stability of Ta-W alloys

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Acta Metallurgica Sinica(English Letters) 2010年第3期23卷 215-222页

作者： Xiaobo LI Ping ZHANG College of Civil Engineering and Mechanics Xiangtan University Xiangtan 411105 China Key Laboratory of Materials Design and Preparation Technology of Hunan Province Xiangtan University Xiangtan 411105 China

The characteristic crystal model is applied to the study of phase stability and thermodynamics in substitutional bcc-based Ta-W alloys.The basic principle and method of alloy thermodynamics which is described by the characteristic crystal model is introduced in detail.The Gibbs energy of various phases including both disordered and ordered phases of the Ta-W system are evaluated.The phase diagram of Ta-W alloys is assessed and predicted.The results are in good agreement with experiments and better than that of first principle.

关键词： Ta-W alloys phase diagram Characteristic crystal model Thermodynamics phase stability

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phase stability in high entropy alloys:Formation of solid-solution phase or amorphous phase

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Progress in Natural Science:Materials International 2011年第6期21卷 433-446页

作者： Sheng GUO,C.T.LIU Center of Advanced Structural Materials,MBE Department, City University of Hong Kong,Kowloon,Hong Kong,China Center of Advanced Structural Materials MBE Department City University of Hong Kong Kowloon Hong Kong China

The alloy design for equiatomic multi-component alloys was rationalized by statistically analyzing the atomic size difference,mixing enthalpy,mixing entropy,electronegativity,valence electron concentration among constituent elements in solid solutions forming high entropy alloys and amorphous alloys.Solid solution phases form and only form when the requirements of the atomic size difference,mixing enthalpy and mixing entropy are all met.The most significant difference between the solid solution forming high entropy alloys and bulk metallic glasses lies in the atomic size difference.These rules provide valuable guidance for the future development of high entropy alloys and bulk metallic glasses.

关键词： high entropy alloys amorphous alloys bulk metallic glasses phase stability solid solution

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