POSE: Phase I: A Path to Sustaining a New Open-Source Ecosystem for Materials Science (OSEMatS)

POSE：第一阶段：维持材料科学新开源生态系统 (OSEMatS) 的途径

• 批准号: 2229690
• 负责人: Zi-Kui Liu
• 金额: $ 30万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-09-15 至 2024-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2229690&HistoricalAwards=false
• 关键词: POSE; Phase; Path; Sustaining; New

This project is funded by Pathways to Enable Open-Source Ecosystems (POSE) which seeks to harness the power of open-source development for the creation of new technology solutions to problems of national and societal importance. OSEMatS aims to scope preparatory activities to enable the growth of existing open-source materials research tools into a sustainable and robust Open-Source Ecosystem (OSE) that will have broad and lasting scientific and societal impacts. OSEMatS stems from the team’s nonprofit Materials Genome Foundation (MGF) incorporated in 2018 for “promoting computational approaches in science and engineering through organizing workshops and supporting the development of computational tools and databases”. The existing open-source tools on GitHub developed by the team are PyCalphad and ESPEI (Extensible Self-optimizing Phase Equilibria Infrastructure) for the modeling and applications of thermodynamics, which is the most fundamental component of materials science and engineering, through the calculation of phase diagram (CALPHAD) method which is the backbone of the Integrated Computational Materials Engineering (ICME) and Materials Genome Initiative (MGI). An advisory council will be established within the MGF and will include key contributors and stakeholders associated with PyCalphad and related projects, as well as external subject matter experts in open-source governance. The near-term goal of OSEMatS is to develop and execute a strategic plan for a sustainable PyCalphad and ESPEI OSE using an organized and intentional approach through joint efforts between MGF and The Pennsylvania State University (PSU). The long-term vision of OSEMatS seeks to promote the computational thermodynamics library PyCalphad as a foundational component of scientific computing within materials science, supporting a robust portfolio of associated software projects and user cases to enable the integrated computational-experimental fundamental research and data-driven discovery and inverse-design of materials with emergent functionalities.OSEMatS will engage in several planning and outreach activities with the goal of devising a path to sustainability. OSEMatS will (i) empower its user community to become contributors, mentors, and technical leaders through interactive workshops; (ii) ensure a low barrier for onboarding of new projects by providing access to MGF organizational resources commensurate with transparent success criteria and periodic evaluation processes; and (iii) organize outreach activities and events within OSEMatS in a manner consistent with a commitment to inclusion, diversity, equity, and accessibility (IDEA). To organize outreach activities coherently, the team incorporated the nonprofit MGF in 2018, aiming to search for a sustainability model to continue the development of OSE in alignment with the POSE program for the creation and maintenance of infrastructure needed for efficient and secure operation of the OSEMatS. PyCalphad and ESPEI have demonstrated their global impacts on computational materials science for universities, national laboratories, and commercial companies. The POSE program will provide necessary support to kickstart a path to sustainability for OSEMatS, based on the open-source PyCalphad and ESPEI, along with many new ones on the way from the PI’s group and in the community through increased coordination of developer contributions and a more focused route to impactful technologies. OSEMatS will enable better fundamental understanding of materials and efficient discovery and design of advanced materials to benefit our society. The team will actively engage students in these activities via various educational and outreach programs at PSU as done in the past such as the Summer Research Opportunity Program for high school students, the Women in Science and Engineering Research program, and student chapters of various professional societies.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该项目由开放源代码生态系统之路（POSE）资助，旨在利用开放源代码开发的力量，为国家和社会重要问题创造新的技术解决方案。OSEMatS旨在扩大筹备活动的范围，使现有的开源材料研究工具能够发展成为一个可持续和强大的开源生态系统（OSE），这将产生广泛而持久的科学和社会影响。OSEMats源于该团队于2018年成立的非营利性材料基因组基金会（MGF），旨在“通过组织研讨会和支持计算工具和数据库的开发，促进科学和工程中的计算方法”。该团队开发的GitHub上现有的开源工具是PyCalphad和ESPEI（可扩展的自优化相平衡基础设施），用于热力学的建模和应用，这是材料科学和工程的最基本组成部分，通过相图计算（CALPHAD）方法，这是集成计算材料工程（ICME）和材料基因组计划（MGI）的支柱。将在MGF内建立一个咨询理事会，其中将包括与PyCalphad和相关项目有关的主要贡献者和利益相关者，以及开源治理方面的外部主题专家。OSEMatS的近期目标是通过MGF和宾夕法尼亚州立大学（PSU）之间的共同努力，采用有组织和有目的的方法，制定和执行可持续PyCalphad和ESPEI OSE的战略计划。OSEMatS的长期愿景是促进计算热力学库PyCalphad作为材料科学中科学计算的基础组成部分，支持相关软件项目和用户案例的强大组合，以实现集成的计算实验基础研究和数据驱动的发现和逆设计具有紧急功能的材料。OSEMat将参与若干规划和外联活动，目标是设计一条实现可持续性的道路。OSEMatS将（i）通过互动研讨会使其用户社区成为贡献者，导师和技术领导者;（ii）通过提供与透明的成功标准和定期评估过程相称的MGF组织资源，确保新项目的入门门槛低;和（iii）在OSEMatS内组织外展活动和事件，其方式符合对包容性、多样性、公平性和可访问性（IDEA）的承诺。为了协调一致地组织外展活动，该团队于2018年成立了非营利组织MGF，旨在寻找一种可持续发展模式，以继续OSE的发展，与POSE计划保持一致，以创建和维护OSEMatS高效安全运行所需的基础设施。PyCalphad和ESPEI已经为大学、国家实验室和商业公司展示了它们对计算材料科学的全球影响。POSE计划将提供必要的支持，以启动OSEMatS的可持续发展之路，基于开源的PyCalphad和ESPEI，沿着来自PI小组和社区的许多新项目，通过加强开发人员贡献的协调和更有针对性的技术路线。OSEMatS将使人们能够更好地理解材料的基本原理，并有效地发现和设计先进材料，以造福我们的社会。该团队将积极参与学生在这些活动，通过各种教育和推广计划在PSU在过去所做的，如夏季研究机会计划高中生，妇女在科学和工程研究计划，该奖项反映了NSF的法定使命，并通过使用基金会的智力价值进行评估，更广泛的影响审查标准。

项目成果

Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI

使用四重态近似中改进的准化学模型进行不确定性量化的热力学建模：在 PyCalphad 和 ESPEI 中的实现

• DOI: 10.1016/j.calphad.2023.102618
• 发表时间: 2023
• 期刊: Calphad
• 影响因子: 2.4
• 作者: Paz Soldan Palma, Jorge;Gong, Rushi;Bocklund, Brandon J.;Otis, Richard;Poschmann, Max;Piro, Markus;Shahbazi, Shayan;Levitskaia, Tatiana G.;Hu, Shenyang;Smith, Nathan D.
• 通讯作者: Smith, Nathan D.

Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI

使用 PyCalphad 和 ESPEI 对 Nb-Ni 系统进行不确定性量化的热力学建模

• DOI: 10.1016/j.calphad.2023.102563
• 发表时间: 2023
• 期刊: Calphad
• 影响因子: 2.4
• 作者: Sun, Hui;Shang, Shun-Li;Gong, Rushi;Bocklund, Brandon J.;Beese, Allison M.;Liu, Zi-Kui
• 通讯作者: Liu, Zi-Kui