Accurate Deep Potential model for the Al-Cu-Mg alloy in the full concentration space

• 作者: Wanrun Jiang Yuzhi Zhang Linfeng Zhang Han Wang
• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（5）
• 所属期刊栏目: SPECIAL TOPIC —Machine learning in condensed matter physics
• 页码范围: 13-21
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/abf134

摘要

Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy sur-face (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation.This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES.In this work,we develop an accurate PES model for the Al-Cu-Mg system by employing deep potential (DP),a neural network based representation of the PES,and DP generator (DP-GEN),a concurrent-learning scheme that generates a compact set of ab initio data for training.The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties,including formation energy,equilibrium volume,equation of state,interstitial energy,vacancy and surface formation energy,as well as elastic moduli.Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration.