Accelerating First Principles Calculation of Multi-Component Alloy Steady-State Structure and Elastic Properties in Full Component Space.

ABSTRACT: The FeNiCrAlCoCuTi alloy system has great advantages in mechanical properties such as high hardness and toughness. It has high performance potential and research value and the key in research is designing alloy compositions with target properties. The traditional method, experimental analysis, is highly inefficient to properly exploit the intrinsic relationship between material characteristics and properties for multi-component alloys, especially in investigating the whole composition space. In this work, we present a research way that uses first principles calculation to obtain the properties of multi-component alloys and uses machine learning to accelerate the research. The FeNiCrAlCoCuTi alloy system with its elastic properties is used as an example to demonstrate this process. We speci

SUBMITTER: Yao Z 

PROVIDER: S-EPMC10532447 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature