Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys,...

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Autores principales:	Krishan Kanhaiya, Seonghan Kim, Wonpil Im, Hendrik Heinz
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/a2ab75e10fcf466dbf2f7b76ecfad3d1
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spelling	oai:doaj.org-article:a2ab75e10fcf466dbf2f7b76ecfad3d12021-12-02T13:24:35ZAccurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials10.1038/s41524-020-00478-12057-3960https://doaj.org/article/a2ab75e10fcf466dbf2f7b76ecfad3d12021-01-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00478-1https://doaj.org/toc/2057-3960Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.Krishan KanhaiyaSeonghan KimWonpil ImHendrik HeinzNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Krishan Kanhaiya Seonghan Kim Wonpil Im Hendrik Heinz Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
description	Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.
format	article
author	Krishan Kanhaiya Seonghan Kim Wonpil Im Hendrik Heinz
author_facet	Krishan Kanhaiya Seonghan Kim Wonpil Im Hendrik Heinz
author_sort	Krishan Kanhaiya
title	Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
title_short	Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
title_full	Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
title_fullStr	Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
title_full_unstemmed	Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
title_sort	accurate simulation of surfaces and interfaces of ten fcc metals and steel using lennard–jones potentials
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/a2ab75e10fcf466dbf2f7b76ecfad3d1
work_keys_str_mv	AT krishankanhaiya accuratesimulationofsurfacesandinterfacesoftenfccmetalsandsteelusinglennardjonespotentials AT seonghankim accuratesimulationofsurfacesandinterfacesoftenfccmetalsandsteelusinglennardjonespotentials AT wonpilim accuratesimulationofsurfacesandinterfacesoftenfccmetalsandsteelusinglennardjonespotentials AT hendrikheinz accuratesimulationofsurfacesandinterfacesoftenfccmetalsandsteelusinglennardjonespotentials
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Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials

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