.png){kind=icon}
返回
AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jcim.8b00393.png)
.png){kind=icon}
.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
A priori prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically competing structures at formation conditions. Large materials repositories-housing properties of both experimental and hypothetical compounds-offer a path to prediction through the construction of informatics-based, ab initio phase diagrams. However, limited access to relevant data and software infrastructure has rendered thermodynamic characterizations largely peripheral, despite their continued success in dictating synthesizability. Herein, a new module is presented for autonomous thermodynamic stability analysis, implemented within the open source, ab initio framework AFLOW. Powered by the AFLUX Search-API, AFLOW-CHULL leverages data of more than 1.8 million compounds characterized in the AFLOW.org repository, and can be employed locally from any UNIX-like computer. The module integrates a range of functionality: the identification of stable phases and equivalent structures, phase coexistence, measures for robust stability, and determination of decomposition reactions. As a proof of concept, thermodynamic characterizations have been performed for more than 1300 binary and ternary systems, enabling the identification of several candidate phases for synthesis based on their relative stability criterion-including 17 promising C15(b)-type structures and 2 half-Heuslers. In addition to a full report included herein, an interactive, online web application has been developed showcasing the results of the analysis and is located at aflow.org/aflow-chull.
Keyword:
CRYSTAL-STRUCTURE
ORDERED STRUCTURES
BINARY-ALLOYS
SEARCH
COMBINATORIAL
TERNARY
AFLOWLIB.ORG
CHALLENGES
STANDARD
DATABASE
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
5.3
论文数:
9.1K
被引数:
4.0W
机构
引用论文
Effects of two selective phosphodiesterase type 5 inhibitors, sildenafil and vardenafil, on object recognition memory and hippocampal cyclic GMP levels in the rat.png)
Neuroscience
NeuroscienceIF0
PREAI
分享收藏New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design无机晶体结构数据库 (ICSD) 的新发展: 支持材料研究和设计的可及性
PREAI
分享收藏分享收藏
查看更多内容