Ni75Al25 中能量障碍的第一原理验证

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer
{"title":"Ni75Al25 中能量障碍的第一原理验证","authors":"Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer","doi":"10.1088/1361-651x/ad5c85","DOIUrl":null,"url":null,"abstract":"Precipitates in nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but can be studied using kinetic Monte Carlo (KMC) modelling. This requires reliable values for the barrier energies separating distinct configurations over the trajectory of the system. In this study, we validate vacancy migration barriers found with the Activation-Relaxation Technique nouveau (ARTn) method in partially ordered Ni75Al25 with a monovacancy using published potentials for the atomic interactions against first-principles methods. In a first step, we confirm that the ARTn barrier energies agree with those determined with the nudged elastic band (NEB) method. As the number of atoms used in those calculations is too great for direct ab initio calculations, we cut the cell size to 255 atoms, thus controlling finite size effects. We then use the plane-wave density functional theory code CASTEP and its inbuilt NEB method in the smaller cells. This provides us with a continuous validation chain from first principles to KMC simulations with interatomic potentials (IPs). We evaluate the barrier energies of five further IPs with NEB, demonstrating that none yields values with sufficient reliability for KMC simulations, with some of them failing completely. This is a first step towards quantifying the errors incurred in KMC simulations of precipitate formation and evolution.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First principles validation of energy barriers in Ni75Al25\",\"authors\":\"Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer\",\"doi\":\"10.1088/1361-651x/ad5c85\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Precipitates in nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but can be studied using kinetic Monte Carlo (KMC) modelling. This requires reliable values for the barrier energies separating distinct configurations over the trajectory of the system. In this study, we validate vacancy migration barriers found with the Activation-Relaxation Technique nouveau (ARTn) method in partially ordered Ni75Al25 with a monovacancy using published potentials for the atomic interactions against first-principles methods. In a first step, we confirm that the ARTn barrier energies agree with those determined with the nudged elastic band (NEB) method. As the number of atoms used in those calculations is too great for direct ab initio calculations, we cut the cell size to 255 atoms, thus controlling finite size effects. We then use the plane-wave density functional theory code CASTEP and its inbuilt NEB method in the smaller cells. This provides us with a continuous validation chain from first principles to KMC simulations with interatomic potentials (IPs). We evaluate the barrier energies of five further IPs with NEB, demonstrating that none yields values with sufficient reliability for KMC simulations, with some of them failing completely. This is a first step towards quantifying the errors incurred in KMC simulations of precipitate formation and evolution.\",\"PeriodicalId\":18648,\"journal\":{\"name\":\"Modelling and Simulation in Materials Science and Engineering\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-07-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Modelling and Simulation in Materials Science and Engineering\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1088/1361-651x/ad5c85\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Modelling and Simulation in Materials Science and Engineering","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1088/1361-651x/ad5c85","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

镍基超合金中的沉淀物在热处理过程中形成,其时间尺度无法直接进行分子动力学模拟,但可以使用动力学蒙特卡罗(KMC)建模进行研究。这就需要在系统轨迹上分隔不同构型的势垒能的可靠值。在本研究中,我们利用已公布的原子相互作用势能与第一原理方法,验证了在部分有序的单共价物 Ni75Al25 中通过新活化-松弛技术(ARTn)方法发现的空位迁移势垒。首先,我们确认 ARTn 势垒能与用裸弹带(NEB)方法确定的势垒能一致。由于在这些计算中使用的原子数量过多,无法进行直接的 ab initio 计算,因此我们将单元尺寸缩小到 255 个原子,从而控制了有限尺寸效应。然后,我们在较小的单元中使用平面波密度泛函理论代码 CASTEP 及其内置 NEB 方法。这为我们提供了从第一原理到使用原子间势(IP)进行 KMC 模拟的连续验证链。我们用 NEB 评估了另外五个 IP 的势垒能,结果表明,没有一个 IP 能产生足够可靠的 KMC 模拟值,其中一些 IP 完全失效。这是量化 KMC 模拟沉淀形成和演化所产生误差的第一步。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First principles validation of energy barriers in Ni75Al25
Precipitates in nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but can be studied using kinetic Monte Carlo (KMC) modelling. This requires reliable values for the barrier energies separating distinct configurations over the trajectory of the system. In this study, we validate vacancy migration barriers found with the Activation-Relaxation Technique nouveau (ARTn) method in partially ordered Ni75Al25 with a monovacancy using published potentials for the atomic interactions against first-principles methods. In a first step, we confirm that the ARTn barrier energies agree with those determined with the nudged elastic band (NEB) method. As the number of atoms used in those calculations is too great for direct ab initio calculations, we cut the cell size to 255 atoms, thus controlling finite size effects. We then use the plane-wave density functional theory code CASTEP and its inbuilt NEB method in the smaller cells. This provides us with a continuous validation chain from first principles to KMC simulations with interatomic potentials (IPs). We evaluate the barrier energies of five further IPs with NEB, demonstrating that none yields values with sufficient reliability for KMC simulations, with some of them failing completely. This is a first step towards quantifying the errors incurred in KMC simulations of precipitate formation and evolution.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信