High-temperature annealing of graphite: A molecular dynamics study

JOURNAL OF NUCLEAR MATERIALS

卷:503

Article

Petersen, Andrew¹  Gillette, Victor² 

[1] North Carolina State Univ, Off Informat Technol, 2620 Hillsborough St, Raleigh, NC 27695 USA

[2] Univ Sharjah, Dept Nucl Engn, Sharjah, U Arab Emirates

关键词: Molecular dynamics;    Graphite;    Radiation damage;    Interstitials;    Annealing;    Reactive potential;   

DOI  :  10.1016/j.jnucmat.2018.03.011

来源: Elsevier

【 摘 要 】

A modified AIREBO potential was developed to simulate the effects of thermal annealing on the structure and physical properties of damaged graphite. AIREBO parameter modifications were made to reproduce Density Functional Theory interstitial results. These changes to the potential resulted in high-temperature annealing of the model, as measured by stored-energy reduction. These results show some resemblance to experimental high-temperature annealing results, and show promise that annealing effects in graphite are accessible with molecular dynamics and reactive potentials. Published by Elsevier B.V.

【 授权许可】

Free