機械学習を用いたTi-Al-V合金における原子間力の予測

使用机器学习预测 Ti-Al-V 合金中的原子力

• 批准号: 22K14464
• 负责人: 宮澤 直己
• 金额: $ 3万
• 依托单位: Kyoto University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Early-Career Scientists
• 财政年份: 2022
• 资助国家: 日本
• 起止时间: 2022-04-01 至 2024-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-22K14464/
• 关键词: 機械学習; チタン合金; 分子動力学

今年度は教師あり機械学習を用いてTi-Al-V合金の原子間ポテンシャル構築に取り組んだ．第一原理計算を用いて教師データセットを構築し，ニューラルネットワークを用いた教師あり機械学習によって訓練データ及びテストデータの誤差を小さくするように原子間力の最適化を行った．その結果，検証データセットにおいて予測誤差の収束が確認された．純Tiについて，ネットワークの総数，パラメータ数，入力データの表現方法，教師データセットの種類や規模をそれぞれ変化させ，特に精度よく学習を行うためのネットワーク構造を見出すことに成功した．特に高精度が確認されたネットワークを用いて，純Ti，Ti-Al合金，Ti-V合金，Ti-Al-V合金の精度を検証した．各合金について，経験ポテンシャルでの予測値と機械学習での予測値をそれぞれ比較した．その結果，いずれの合金においても機械学習の予測精度は経験ポテンシャルの予測精度を上回る結果となり，機械学習によって三元系合金の原子間ポテンシャルについて高精度化を実現することに成功した．また計算速度についても検討を行ったところ，経験ポテンシャルと遜色ないことが明らかになった．本年度，機械学習は各合金が格子ひずみを有する場合についてのみ学習を行った一方で，実用的な原子間ポテンシャル構築のためには積層欠陥，粒界，双晶，空孔といった欠陥を含む場合について検討を行う必要がある．それらについても教師データセット構築のための第一原理計算を今年度は実施し，現在もこれを続けている最中である．

This year, Ti-Al-V alloy is used in mechanical engineering. The first principle is to calculate how to use it. In order to make sure that the difference between the atomic force and the atomic force is the most effective, the mechanical properties of the machine are analyzed in this paper. The results show that the difference between the atomic force and the atomic force is the most effective. The results show that you can make sure that you are in a bad situation. The results show that you can use Ti to make sure that you are in a bad position. In order to improve the accuracy of the mechanical model, the accuracy of the system is very high, and the precision is very high. The precision of Ti,Ti-Al alloy, Ti-V alloy and Ti-Al-V alloy is improved. In this paper, the mechanical properties were tested, the mechanical properties were tested, and the results were compared. The results show that the accuracy is affected by the accuracy and the accuracy is improved. The mechanical engineering and mechanical engineering of the ternary alloy system show that the performance of the alloy is successful. The speed is calculated and the speed is calculated. This year, each alloy grid of the mechanical engineering institute has one side of the cycle. The first principle of the calculation of the first principle of the first principle of the calculation of the first principle of the calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle calculation of the first principle of the first principle of calculation of the first principle of the first principle calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of calculation of the first principle of the first principle of the calculation of the first principle of the first principle of calculation for the current year, it is now in the most important place in the current year.