CAREER: Computational Modeling of Microstructure Evolution during Vapor Deposition

职业：气相沉积过程中微观结构演变的计算模型

• 批准号: 0954505
• 负责人: Douglas Spearot
• 金额: $ 40.1万
• 依托单位: University of Arkansas
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-03-01 至 2016-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0954505&HistoricalAwards=false
• 关键词: CAREER; Computational; Modeling; Microstructure; Evolution

The research objective of this Faculty Early Career Development (CAREER) award is to elucidate the fundamental nanoscale and mesoscale mechanisms associated with microstructure development and evolution during vapor deposition, through combined use of atomistic and phase-field simulations. Historically, models for microstructure development during vapor deposition are formulated via extensive experimentation and materials characterization. These phenomenological models do not consider atomic or mesoscale material behavior and thus cannot predict microstructure development in complex heterophase material systems, such as alumina. In this work, atomistic simulations will be used to provide an understanding of the role of ion flux on phase evolution and to compute interface energies between solid metastable phases in alumina. This information will be incorporated into a phase-field model and used to study phase formation and evolution in alumina thin films during simulated physical vapor deposition conditions.Physical vapor deposition is selected as the application of interest in this CAREER proposal because of its broad relevance across a diverse range of science and engineering disciplines. This proposal strives for a predictive model of microstructure formation during vapor deposition; such a model will allow industry to refine process conditions in a simulation environment rather than through extensive experimentation and materials characterization. This research plan is integrated with education and outreach activities designed to inspire future generations of young men and women to pursue science, technology, engineering and math (STEM). A partnership is proposed with local Boy and Girl Scout organizations to create opportunities for Boy and Girl Scouts to earn merit badges or project award patches in STEM related fields.

该学院早期职业发展（CAREER）奖的研究目标是通过结合使用原子和相场模拟，阐明与气相沉积过程中微观结构发展和演变相关的基本纳米尺度和介观尺度机制。 从历史上看，气相沉积过程中的微结构发展模型是通过大量的实验和材料表征来制定的。 这些唯象模型不考虑原子或介观尺度的材料行为，因此不能预测复杂的多相材料系统，如氧化铝的微观结构的发展。 在这项工作中，原子模拟将被用来提供一个了解的离子通量的作用相演变和计算氧化铝中的固体亚稳相之间的界面能。 这些信息将被纳入相场模型，并用于研究在模拟物理气相沉积条件下氧化铝薄膜中的相形成和演变，物理气相沉积被选为本CAREER提案中感兴趣的应用，因为它在不同的科学和工程学科中具有广泛的相关性。 该提案致力于建立气相沉积过程中微观结构形成的预测模型;这种模型将使工业界能够在模拟环境中改进工艺条件，而不是通过大量的实验和材料表征。 该研究计划与教育和推广活动相结合，旨在激励未来几代青年男女追求科学，技术，工程和数学（STEM）。 建议与当地男女童子军组织建立伙伴关系，为男女童子军创造机会，使他们在STEM相关领域获得优异徽章或项目奖励。