首页|采用阳离子独立迁移和马氏体相变的三价氧化物(氧化铝、氧化镓)相变通用机理

采用阳离子独立迁移和马氏体相变的三价氧化物(氧化铝、氧化镓)相变通用机理

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氧化铝与氧化镓各自展现多样化的固体晶相,这些晶相在稳定性和材料特性上均有所不同.深入探究这些晶相之间的相变机制,对于工业应用中实现材料晶相稳定性的精准调控至关重要.鉴于氧化铝与氧化镓在结构上的相似性,可以借鉴一种物质的相变路径,为研究另一种物质提供有价值的参考.本文采用了一种基于全局神经网络势的随机表面行走全局优化方法,在探索了氧化铝从θ相至α相的可能相变路径,并同时扩展了已知的氧化镓相变路径.通过这种方法,本文揭示了一种新的单原子迁移近似马氏体机制,该机制同时包含了马氏体转变与单原子扩散.这一发现为氧化铝在过渡相中的稳定实验合成提供了新的视角.
Generalized Mechanism for the Solid Phase Transition of M2O3(M=Al,Ga)Featuring Single Cation Migration and Martensitic Lattice Transformation
Al2O3 and Ga2O3 ex-hibit numerous crys-tal phases with dis-tinct stabilities and material properties.However,the phase transitions among those materials are typically undesirable in industrial applica-tions,making it im-perative to elucidate the transition mechanisms between these phases.The configurational similarities between Al2O3 and Ga2O3 allow for the replication of phase transition pathways between these materials.In this study,we investigate the potential phase transition pathway of alumina from the θ-phase to the a-phase using stochastic surface walking global optimiza-tion based on global neural network potentials,while extending an existing Ga2O3 phase tran-sition path.Through this exploration,we identify a novel single-atom migration pseudo-martensitic mechanism,which combines martensitic transformation with single-atom diffu-sion.This discovery offers valuable insights for experimental endeavors aimed at stabilizing alumina in transitional phases.

Potential energy surface explorationNeural network potentialAl2O3Ga2O3Soild-soild phase transition

杨潇、商城、刘智攀

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复旦大学化学系,能源材料化学协同创新中心,上海市分子催化和功能材料重点实验室,计算物质科学教育部重点实验室,上海 200433

上海期智研究院,上海 200030

中国科学院上海有机化学研究所,中国科学院有机功能分子合成与自组装化学重点实验室,上海 200032

全局势能面搜索 神经网络势函数 氧化铝 氧化镓 固固相变

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaFundamental Research Funds for the Central UniversitiesNational Key Research and Development Program of ChinaTencent Foundation for XPLORER PRIZE

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2024

10.1063/1674-0068/cjcp2404057

化学物理学报(英文版)
中国物理学会

化学物理学报(英文版)

CSTPCDEI
影响因子：0.162
ISSN：1674-0068
年,卷(期)：2024.37(4)