Journal of Applied Mathematics and Physics

Volume 8, Issue 9 (September 2020)

ISSN Print: 2327-4352   ISSN Online: 2327-4379

Google-based Impact Factor: 0.63  Citations  

From Gradient Elasticity to Gradient Interatomic Potentials: The Case-Study of Gradient London Potential

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DOI: 10.4236/jamp.2020.89137    129 Downloads   350 Views  

ABSTRACT

Motivated by the special theory of gradient elasticity (GradEla), a proposal is advanced for extending it to construct gradient models for interatomic potentials, commonly used in atomistic simulations. Our focus is on London’s quantum mechanical potential which is an analytical expression valid until a certain characteristic distance where “attractive” molecular interactions change character and become “repulsive” and cannot be described by the classical form of London’s potential. It turns out that the suggested internal length gradient (ILG) generalization of London’s potential generates both an “attractive” and a “repulsive” branch, and by adjusting the corresponding gradient parameters, the behavior of the empirical Lennard-Jones potentials is theoretically captured.

Cite this paper

Parisis, K. , Shuang, F. , Wang, B. , Hu, P. , Giannakoudakis, A. and Konstantinidis, A. (2020) From Gradient Elasticity to Gradient Interatomic Potentials: The Case-Study of Gradient London Potential. Journal of Applied Mathematics and Physics, 8, 1826-1837. doi: 10.4236/jamp.2020.89137.

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