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Characterization and modeling studies towards Al_(3)Ti/Mg interfaces in Ti reinforced AZ31 alloys

Journal of Materials Science & Technology 2023年第16期147卷 197-206页

作者： Longke Bao Shengli Han Shengkun Xi Yuhui Zhang Cuiping Wang Kaihong Zheng Rongpei Shi Xingjun Liu Fusheng Pan State Key Laboratory of Advanced Welding and Joining Harbin Institute of TechnologyShenzhen 518055China College of Materials Science and Engineering and Institute of Materials Genome and Big DataHarbin Institute of TechnologyShenzhen 518055China Institute of New Materials Guangdong Academy of SciencesGuangzhou 510650China College of Materials Science and Engineering Xiamen UniversityXiamen 361005China College of Materials Science and Engineering Chongqing UniversityChongqing 400045China

The interfaces between in-situ Al3Ti particles and magnesium(Mg)matrix are crucial role in highperformance titanium(Ti)reinforced AZ31 alloy.Herein,the interfaces between Al3Ti particles and the Mg matrix are fabricated and investigated using advanced characterization tools and first-principles calculations.The orientation relationship(OR)and atomic interface structure between the Al_(3)Ti particles and matrix are characterized using a high-resolution transmission electron microscope.The OR is determined to be(1010)Mg//(001)Al3Ti;[1213]Mg//[100]Al3Ti.Based on the characterized OR,the interface properties(including atomic structure,work of adhesion,interface energy,and fracture mechanism)are investigated using first-principles calculations.The relaxed interface structure indicates that the TiAl-terminated bridge site configurations(MT1)and hollow site configurations(HCP1)are unstable and would convert into other bridge site configurations(MT).Furthermore,the work of adhesion and interface energy suggests that Al-terminated hollow site configurations(HCP)and bridge site configurations(MT)are more stable than other configurations.In addition,the calculations of work of fracture show that fracture of the interfaces with Al-MT1,Al-HCP,and TiAl-MT configurations may initiate from bulk Mg interior.The findings may help to understand and tailor the deformation mechanisms and mechanical properties of Ti-reinforced Mg alloys.

关键词： Ti/AZ31 alloy Mg/Al_(3)Ti interface HAADF-STEM first-principles computation

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Theoretical Investigations on the Design of Hydrogen Evolution Nanocatalyst Based on Non-Noble Metal and the Correlative Catalysis Mechanism

Theoretical Investigations on the Design of Hydrogen Evoluti...

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中国化学会第30届学术年会-第四十分会：纳米体系理论与...

作者： Wei Chen Guangtao Yu Xuri Huang Institute of Theoretical Chemistry International Joint Research Laboratory of Nano-Micro Architecture ChemistryJilin University

Currently, the world is facing a very serious energy and environmental crisis. Exploiting new alternative energy sources（e.g. hydrogen energy） has become an urgent problem. Water electrolysis is one promising pathway for sustainable hydrogen production, where developing highly efficient and economical catalyst can be vital. In the past few years, considerable attention has been focused on the non-noble metal electrocatalysts, such as, metal sulfides, metal selenides, metal carbides, metal nitrides, metal phosphides. Among them, some transition-metal compounds in nanoscale can exhibit an intrinsically highly catalytic activity for hydrogen evolution reaction（HER）, and may be considered as the candidate for powerful HER catalyst. Although some progress in experiment has been made, the correlative theoretical effort is rather scarce, which severely hinders the development of non-noble-metal based HER nanocatalyst, due to the insufficiency in understanding the intrinsic catalytic mechanism. To address this problem, we have recently performed series of theoretical studies on the earth-rich transition-metal（e.g. Ni and Mo[1-2]） compounds to explore the structural profile at the atomic level, elucidate the catalytic mechanism and understand the HER reaction process by means of the first-principles computation. Additionally, we have also proposed some effective strategies to further improve the HER catalytic activity of these non-noble nanosystems. All these investigations can provide the new idea and reliable theoretical information for experimentally synthesizing the inexpensive and highly efficient HER nanocatalyst, which can be advantageous for achieving a cost reduction by avoiding the unnecessary experimental consumption from traditional trial-and-error process for optimization, and promoting the development of hydrogen energy.

关键词： Low-dimensional nanomaterial Hydrogen evolution reaction Non-noble nanocatalyst first-principles computation

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Theoretical Studies on the Non-Noble-Metal Based Hydrogen Evolution Nanocatalyst

Theoretical Studies on the Non-Noble-Metal Based Hydrogen Ev...

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第十三届全国量子化学会议

作者： Wei Chen Guangtao Yu Xuri Huang Institute of Theoretical Chemistry International Joint ResearchLaboratory of Nano-Micro Architecture ChemistryJilin University

Currently, the world is facing a very serious energy and environmental crisis.Exploiting new alternative energy sources（e.g. hydrogen energy） has become an urgent problem. Water electrolysis is one promising pathway for sustainable hydrogen production, where developing highly efficient and economical catalyst can be vital. In the past few years, considerable attention has been focused on the non-noble metal electrocatalysts, such as, metal sulfides, metal selenides, metal carbides, metal nitrides,metal phosphides. Among them, some transition-metal compounds in nanoscale can exhibit an intrinsically highly catalytic activity for hydrogen evolution reaction（HER）,and may be considered as the candidate for powerful HER catalyst. Although some progress in experiment has been made, the correlative theoretical effort is rather scarce, which severely hinders the development of non-noble-metal based HER nanocatalyst, due to the insufficiency in understanding the intrinsic catalytic mechanism. To address this bottleneck problem, we have recently performed series of theoretical studies on the earth-rich transition-metal（e.g. Ni, W, Ga and Mo[1-3]）compounds to explore the structural profile at the atomic level, elucidate the catalytic mechanism and understand the catalytic reaction process by means of the first-principles computation. Additionally, we have also proposed some effective strategies to further improve the HER catalytic activity of these non-noble nanosystems. All these investigations can provide the new idea and reliable theoretical information for experimentally synthesizing the inexpensive and highly efficient HER nanocatalyst, which can be advantageous for achieving a cost reduction by avoiding the unnecessary experimental consumption from traditional trial-and-error process for optimization, and promoting the development of hydrogen energy.

关键词： Low-dimensional nanomaterial Hydrogen evolution reaction Non-noble nanocatalyst first-principles computation

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