From experimental and atomistic simulation data to Calphad assessments (T01*)

从实验和原子模拟数据到 Calphad 评估 (T01*)

• 批准号: 531348759
• 金额: --
• 依托单位: Fachbereich 6.4: Materialinformatik
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres (Transfer Project)
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/531348759?language=en
• 关键词: experimental; atomistic; simulation; data; Calphad

Transfer project T01n aims to create a prototype workflow using Calphad Optimizer to make experimental and simulation data accessible. The workflow includes filtering relevant data from electronic laboratory notebooks and Pyiron databases. Concepts for describing defect phase stabilities in Calphad Optimizers will be developed and compared with simulations at atomic scale. The project will demonstrate how data can be made easily accessible for Calphad assessments and improve data sharing in the Calphad community beyond the public use of databases.

转移项目T01n旨在使用Calphad Optimizer创建一个原型工作流，以使实验和模拟数据可访问。该工作流程包括从电子实验室笔记本和Pyiron数据库中过滤相关数据。在calphhad优化器中描述缺陷相位稳定性的概念将被开发出来，并与原子尺度上的模拟进行比较。该项目将展示如何使Calphad评估的数据更容易获取，并改善Calphad社区在公共数据库使用之外的数据共享。