First principles validation of energy barriers in Ni75Al25

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-07-23 DOI:10.1088/1361-651x/ad5c85
Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer
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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.
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Ni75Al25 中能量障碍的第一原理验证
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。
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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.
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