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Development of the ReaxFF reactive force field for aluminum–molybdenum alloy

Published online by Cambridge University Press:  09 May 2013

Wen-Xiong Song  and
Shi-Jin Zhao
Wen-Xiong Song
Affiliation:
Institute of Materials Science, Shanghai University, Shanghai 200072, China
Shi-Jin Zhao*
Affiliation:
Institute of Materials Science, Shanghai University, Shanghai 200072, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

We have developed a reactive force field within the ReaxFF framework to accurately describe reactions involving aluminum–molybdenum alloy, which are part parameters of Al–O–Mo ternary system metastable intermolecular composites. The parameters are optimized from a training set, whose data come from density functional theory (DFT) calculations and experimental value, such as heat of formation, geometry data, and equation of states, which are reproduced well by ReaxFF. Body-centered cubic molybdenum’s surface energy, vacancy formation, and two transformational paths, Bain and trigonal paths are calculated to validate the ReaxFF ability describing the defects and deformations. Some structures’ elastic constant and phonon are calculated by DFT and ReaxFF to predict the structures’ mechanics and kinetic stability. All those results indicate that the fitted parameters can describe the energy difference of various structures under various circumstances and generally represent the diffusion property but cannot reproduce the elasticity and phonon spectra so well.

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Articles
Information
Journal of Materials Research , Volume 28 , Issue 9 , 14 May 2013 , pp. 1155 - 1164
Copyright
Copyright © Materials Research Society 2013 

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