Development and evaluation of machine-learned interatomic potentials for carbon nanotubes for molecular dynamics simulations

IF 5.5 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Carbon Letters Pub Date : 2025-02-09 DOI:10.1007/s42823-025-00867-w

Vijay Choyal, Saurabh Mishra, Nitin Luhadiya, S. I. Kundalwal

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引用次数: 0

Abstract

The prime objective of this computational study was to develop a highly accurate potential for the use of molecular dynamics (MD) simulations of carbon nanotubes (CNTs). This potential was generated using ab initio MD (AIMD) simulations based on density functional theory (DFT). Subsequently, we constructed machine-learned interatomic potentials (MLIPs) based on moment tensor potential (MTP) descriptors using AIMD trajectories as training data. The performance of the developed MLIPs was evaluated by conducting the MD simulations of the stress–strain responses of single-walled CNTs (SWCNTs) and defected SWCNTs (D-SWCNTs) under tensile loading. Furthermore, this work includes extensive MLIP-based MD simulations to examine the influence of diameter and chirality, temperature, and defect concentration on the fracture characteristics and Young’s modulus of SWCNTs. The findings demonstrate the computational reliability and transferability of the MLIPs in predicting the mechanical properties of SWCNTs through MD simulations performed over a temperature range of 1 K to 2000 K. The observed stiffnesses correspond to Young’s modulus ranging from 1.61–0.53 TPa with a mean value of 0.936 TPa for different SWCNTs with diameters ranging from 1.1–2.89 nm and temperatures spanning from 1 to 2000 K, exhibiting a noticeable dependence on chirality.

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用于分子动力学模拟的碳纳米管的机器学习原子间势的发展和评价

本计算研究的主要目的是开发碳纳米管（CNTs）分子动力学（MD）模拟的高精度潜力。利用基于密度泛函理论（DFT）的从头算MD （AIMD）模拟生成了该势。随后，我们使用AIMD轨迹作为训练数据，基于矩张量势（MTP）描述符构建了机器学习原子间势（mlip）。通过对单壁CNTs （SWCNTs）和缺陷SWCNTs （D-SWCNTs）在拉伸载荷下的应力应变响应进行MD模拟，评估了所开发的MLIPs的性能。此外，这项工作还包括广泛的基于mlip的MD模拟，以研究直径和手性、温度和缺陷浓度对SWCNTs断裂特征和杨氏模量的影响。研究结果证明了MLIPs在预测SWCNTs力学性能方面的计算可靠性和可转移性，通过在1 K至2000 K的温度范围内进行MD模拟。对于直径为1.1-2.89 nm、温度为1 - 2000 K的不同SWCNTs，观察到的刚度对应的杨氏模量范围为1.61-0.53 TPa，平均值为0.936 TPa，并表现出明显的手性依赖性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Carbon Letters CHEMISTRY, MULTIDISCIPLINARY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

7.30

自引率

20.00%

发文量

118

期刊介绍： Carbon Letters aims to be a comprehensive journal with complete coverage of carbon materials and carbon-rich molecules. These materials range from, but are not limited to, diamond and graphite through chars, semicokes, mesophase substances, carbon fibers, carbon nanotubes, graphenes, carbon blacks, activated carbons, pyrolytic carbons, glass-like carbons, etc. Papers on the secondary production of new carbon and composite materials from the above mentioned various carbons are within the scope of the journal. Papers on organic substances, including coals, will be considered only if the research has close relation to the resulting carbon materials. Carbon Letters also seeks to keep abreast of new developments in their specialist fields and to unite in finding alternative energy solutions to current issues such as the greenhouse effect and the depletion of the ozone layer. The renewable energy basics, energy storage and conversion, solar energy, wind energy, water energy, nuclear energy, biomass energy, hydrogen production technology, and other clean energy technologies are also within the scope of the journal. Carbon Letters invites original reports of fundamental research in all branches of the theory and practice of carbon science and technology.