SI2-SSI: Collaborative Research: A Robust High-Throughput Ab Initio Computation and Analysis Software Framework for Interface Materials Science

SI2-SSI：协作研究：用于界面材料科学的强大高通量从头计算和分析软件框架

• 批准号: 1550423
• 负责人: Yifei Mo
• 金额: $ 30万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-09-01 至 2020-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1550423&HistoricalAwards=false
• 关键词: SI2; SSI; Collaborative; Research; Robust

A set of techniques scientists call "ab initio" methods, which are derived from the fundamental laws of physics with minimal assumptions and approximations, has become a critical tool in the study and design of materials. With computing advances and software innovations, the automation of high-throughput ab initio calculations has, in particular, heralded an explosion of computed data for a large variety of materials. However, these high-throughput efforts are limited to specific properties. In contrast, materials interfaces, one of the fastest growing research areas in materials science and engineering, are showing an increasing relevance in many areas of materials applications such as catalysis and electronics. This project will develop a software framework that enables novel high-throughput interface materials investigations and design. The developed software platform will expand the genome of materials by including the computed interfacial properties of interface materials. This community-based software can potentially become a critical component of the Materials Genome Initiative and serve not just the large and diverse materials research community, but also the physics and chemistry communities. Besides featuring heavily in existing and planned courses taught by the Principal Investigators in their home institutions, the proposed framework will facilitate the training of undergraduates and graduates in the ab initio methodologies in other institutions as well. This project will also conduct public outreach activities to increase awareness of the importance of sustainable software development for data-driven interface materials science. The project will develop necessary workflow management, error correction schemes, and systematic analysis tools to support ab initio studies of thermodynamics, kinetics, diffusion, and electronic property of interface materials including hetero-structures and grain boundary. It targets developmental efforts on three key focus areas of great interest to interface materials science: (i) Ab initio thermodynamics of surfaces and interfaces; ii) Advanced methods for materials kinetics and diffusion at materials interfaces; and iii) Automated algorithms for structural construction of grain boundary and post data-processing and analysis. In doing so, this project will greatly expand the suite of interfacial materials properties that are amenable to a high-throughput ab initio treatment, paving the way for materials investigations and design in a broad spectrum of technological applications, including energy generation and storage, catalysis and electronics. In addition, by interfacing with classical-mechanics simulation codes, this framework will bridge the gap between the ab initio and classical force-field approach, which is expected to significantly advance the high-throughput simulations of materials interfaces. This award by the Advanced Cyberinfrastructure Division is jointly supported by the NSF Directorate for Mathematical and Physical Sciences (Division of Materials Research and Office of Multidisciplinary Activities).

一组科学家称为“从头算”方法，这些方法源自具有最小的假设和近似值的物理学定律，已成为材料研究和设计的关键工具。借助计算进步和软件创新，尤其是，高通量从头算的自动化已预示着各种材料的计算数据爆炸。但是，这些高通量工作仅限于特定特性。相比之下，材料界面是材料科学和工程中增长最快的研究领域之一，在许多材料应用（例如催化和电子产品）中的相关性越来越高。该项目将开发一个软件框架，该框架可实现新颖的高通量接口材料调查和设计。开发的软件平台将通过包括界面材料的计算界面特性来扩展材料的基因组。这种基于社区的软件可能会成为材料基因组倡议的关键组成部分，不仅为多样化的材料研究界提供服务，还可以为物理和化学社区提供服务。除了在其家庭机构中的主要调查人员教授的现有和计划的课程中，该拟议框架还将促进在其他机构的初学方法中培训本科生和毕业生的培训。该项目还将开展公共外展活动，以提高人们对可持续软件开发对数据驱动界面材料科学的重要性的认识。该项目将开发必要的工作流程管理，误差校正方案和系统分析工具，以支持界面材料的热力学，动力学，扩散和电子特性，包括异性结构和晶界。它针对互动材料科学的三个关键重点领域的发展努力：（i）从头开始的表面和界面热力学； ii）材料动力学和扩散材料界面的高级方法； iii）自动化算法，用于结构构建晶界和数据处理和分析。这样一来，该项目将大大扩展适合高通量初始处理的界面材料属性，为材料调查和设计铺平了多种技术应用，包括能源产生和存储，包括催化，催化和电子产品。此外，通过与经典力学仿真代码进行接口，该框架将弥合从头算和经典的力场接入之间的差距，这有望显着推动材料接口的高通量模拟。 NSF数学和物理科学局（材料研究部以及多学科活动的办公室）共同支持了高级网络基础设施部门的奖项。