Molecular dynamics study on diffusion behavior of Li in α-Fe

Yu, Xiaojiang; Gan, Xianglai; Han, Tiansi; Xia, Tian

doi:10.1016/j.commatsci.2015.04.051

Cited by 6 publications

(2 citation statements)

References 28 publications

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“…According to Einstein's equation, the diffusion coefficient D of C atoms was calculated by recording their mean-squared displacement. [72,73] Here, t denotes simulation time, and r i (t) denotes the position of C atom i. Hence, D can be derived by linearly fitting the meansquared displacement and time.…”

Section: Methodsmentioning

confidence: 99%

Floating Bimetallic Catalysts for Growing 30 cm‐Long Carbon Nanotube Arrays with High Yields and Uniformity

Jiang,

Wu,

Wang

et al. 2024

Advanced Materials

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Ultralong carbon nanotubes (CNTs) are considered as promising candidates for many cutting‐edge applications. However, restricted by the extremely low yields of ultralong CNTs, their practical applications can hardly be realized. Therefore, new methodologies should be developed to boost the growth efficiency of ultralong CNTs and alleviate their areal density decay at the macroscale level. Herein, a facile, universal, and controllable method for the in‐situ synthesis of floating bimetallic catalysts (FBCs) is proposed to grow ultralong CNT arrays with high yields and uniformity. Ferrocene and metal acetylacetonates serve as catalyst precursors, affording the successful synthesis of a series of FBCs with controllable compositions. Among these FBCs, the optimized FeCu catalyst increases the areal density of ultralong CNT arrays to a record‐breaking value of ∼8100 CNTs mm–1, and exhibits a lifetime 3.40 times longer than that of Fe, thus achieving both high yields and uniformity. A 30‐centimeters‐long and high‐density ultralong CNT array is also successfully grown with the assistance of FeCu catalysts. As evidenced by our kinetic model and molecular dynamics simulations, the introduction of Cu into Fe can simultaneously improve the catalyst fluidity and decrease carbon solubility, and an optimal catalytic performance will be achieved by balancing this tradeoff.This article is protected by copyright. All rights reserved

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Section: Methodsmentioning

confidence: 99%

Floating Bimetallic Catalysts for Growing 30 cm‐Long Carbon Nanotube Arrays with High Yields and Uniformity

Jiang,

Wu,

Wang

et al. 2024

Advanced Materials

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“…Such studies investigating the self-di usion coe cient are relatively more prevalent in the literature [157,158,159,160,161]. There are also a multitude of studies di usion studies of impurities, especially for interstitial di usion of hydrogen in many alloys [162,163] and carbon in Iron [164].…”

Section: Chapter 6 New Algorithm For Defect Tracking In Molecular Dynmentioning

confidence: 99%

Multiscale simulations of high-speed particle impacts

Martino¹

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I learned many important lessons from you and grew both professionally as an engineer and personally. I wish you all the best in your future endeavors. Thank you to my Dissertation committee members-Moneesh Upmanyu, Sinan Müftü and Teiichi Ando-for your time and e ort spent assisting me in my research endeavors and beyond. To my labmates Nima Abbasighadikolaei and Run Zhu, it was an awesome experience working with you. A special thanks to Andrew Callahan and Jen Siegel who graciously opened their Boston apartment to me whenever I needed a place to stay. And to Rekha Auguste-Nelson and Will Burke, you were my family in Boston for all 5 years of my program. Thank you for supporting me through all the highs and lows. To my family, thank you for your love and support. I promise to visit home in New Hampshire as often as I can, especially now that my foreseeable future will be in California. To my love Kathy Qu, no words can express my gratitude for your support and understanding. Nearly 3 years ago, my life changed forever on the corner of Cambridge and Ellery. Since then you have made countless sacrifices and compromises to support me, especially in the past year. I cannot wait to explore California and the World with you. No one could ask for a better adventure buddy and life partner.

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Cobalt diffusion during the initial stage of CVD diamond growth on cemented carbide – A molecular dynamics and experimental study

Qiao

Nie

et al. 2023

Applied Surface Science

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Molecular dynamics study on diffusion behavior of Li in α-Fe

Cited by 6 publications

References 28 publications

Floating Bimetallic Catalysts for Growing 30 cm‐Long Carbon Nanotube Arrays with High Yields and Uniformity

Floating Bimetallic Catalysts for Growing 30 cm‐Long Carbon Nanotube Arrays with High Yields and Uniformity

Multiscale simulations of high-speed particle impacts

Cobalt diffusion during the initial stage of CVD diamond growth on cemented carbide – A molecular dynamics and experimental study

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