The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design.This depends o...The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design.This depends on the availability of accurate descriptions of atomic bonding and an efficient means for determining materials properties.We present an efficient,robust platform for calculating materials properties from a wide-range of atomic bonding descriptions,i.e.,APEX,the Alloy Property Explorer.APEX enables the rapid evolution of interatomic potential development and optimization,which is of particular importance in fine-tuning new classes of general AI-based foundation models for applications in materials science and engineering.APEX is an open-source,extendable,cloud-native platform for material property calculations using a range of atomistic simulation methodologies that effectively manages diverse computational resources and is built upon user-friendly features including automatic results visualization,a web-based platform and a NoSQL database client.It is designed for expert and non-specialist users,lowering the barrier to entry for interdisciplinary research within an“AI for Materials”framework.We describe the foundation and use of APEX,as well as provide two examples of its application to properties of titanium and 179 metals and alloys for a wide-range of bonding descriptions.展开更多
High-entropy ceramics(HECs) are gaining significant interest due to their huge composition space, unique microstructure, and adjustable properties. Previously reported studies focus mainly on HECs with the multi-catio...High-entropy ceramics(HECs) are gaining significant interest due to their huge composition space, unique microstructure, and adjustable properties. Previously reported studies focus mainly on HECs with the multi-cationic structure, while HECs with more than one anion are rarely studied. Herein we reported a new class of HECs, namely highentropy alumino-silicides(Mo0.25Nb0.25Ta0.25V0.25)(Al0.5Si0.5)2(HEAS-1) with multi-cationic and-anionic structure. The formation possibility of HEAS-1 was first theoretically analyzed from the aspects of thermodynamics and lattice size difference based on the first-principles calculations and then the HEAS-1 were successfully synthesized by the solid-state reaction at 1573K. The as-synthesized HEAS-1 exhibited good single-crystal hexagonal structure of metal alumino-silicides and simultaneously possessed high compositional uniformity.This study not only enriches the categories of HECs but also will open up a new research field on HECs with multi-cationic and-anionic structure.展开更多
基金supported by the Research Grants Council,Hong Kong SAR through the General Research Fund(17210723,17200424)the support of The University of Hong Kong via seed fund(2201100392)+2 种基金supported by the National Key R&D Program of China(Grant No.2022YFA1004300)the National Natural Science Foundation of China(Grant No.12122103)startup funding from Materials Innovation Institute for Life Sciences and Energy(MILES),HKU-SIRI in Shenzhen for support of this manuscript.
文摘The ability to rapidly evaluate materials properties through atomistic simulation approaches is the foundation of many new artificial intelligence-based approaches to materials identification and design.This depends on the availability of accurate descriptions of atomic bonding and an efficient means for determining materials properties.We present an efficient,robust platform for calculating materials properties from a wide-range of atomic bonding descriptions,i.e.,APEX,the Alloy Property Explorer.APEX enables the rapid evolution of interatomic potential development and optimization,which is of particular importance in fine-tuning new classes of general AI-based foundation models for applications in materials science and engineering.APEX is an open-source,extendable,cloud-native platform for material property calculations using a range of atomistic simulation methodologies that effectively manages diverse computational resources and is built upon user-friendly features including automatic results visualization,a web-based platform and a NoSQL database client.It is designed for expert and non-specialist users,lowering the barrier to entry for interdisciplinary research within an“AI for Materials”framework.We describe the foundation and use of APEX,as well as provide two examples of its application to properties of titanium and 179 metals and alloys for a wide-range of bonding descriptions.
基金supported by the National Key Research and Development Program of China (2017YFB0703200)Young Elite Scientists Sponsorship Program by China Association for Science and Technology (2017QNRC001)the National Natural Science Foundation of China (51802100 and 51972116)
文摘High-entropy ceramics(HECs) are gaining significant interest due to their huge composition space, unique microstructure, and adjustable properties. Previously reported studies focus mainly on HECs with the multi-cationic structure, while HECs with more than one anion are rarely studied. Herein we reported a new class of HECs, namely highentropy alumino-silicides(Mo0.25Nb0.25Ta0.25V0.25)(Al0.5Si0.5)2(HEAS-1) with multi-cationic and-anionic structure. The formation possibility of HEAS-1 was first theoretically analyzed from the aspects of thermodynamics and lattice size difference based on the first-principles calculations and then the HEAS-1 were successfully synthesized by the solid-state reaction at 1573K. The as-synthesized HEAS-1 exhibited good single-crystal hexagonal structure of metal alumino-silicides and simultaneously possessed high compositional uniformity.This study not only enriches the categories of HECs but also will open up a new research field on HECs with multi-cationic and-anionic structure.
