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Keywords: density functional theory (DFT)
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Journal Articles
Publisher: ASME
Article Type: Research Papers
J. Tribol. January 2024, 146(1): 012101.
Paper No: TRIB-23-1156
Published Online: September 14, 2023
... are analyzed by calculation of elastic constants using density functional theory (DFT). The interactions among dispersant oleic acid (OA), nanoparticles (MSH and MSHH), and Fe tribopairs were investigated by simulations of classical molecular dynamics (CMD) from the views of adsorption energy and confined...