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Dynamics of Transformation of Small FCC Crystal into Icosahedral Nanoparticles

Authors: Beloshapka, V.; Melnick, A.; Soolshenko, V.; Pimenov, D.;

Dynamics of Transformation of Small FCC Crystal into Icosahedral Nanoparticles

Abstract

Методом молекулярної динаміки з використанням EAM потенціалів вивчена температурна стабільність наночастинок таких ГЦК металів як Ni, Cu, Au, Ag, Pt, Pd, Al, Pb. Встановлено, що частинки малих розмірів всіх зазначених металів з ГЦК структурою є нестабільними і трансформуються в ікосаедричні (Ic) структури. На температурних залежностях потенційної енергії при перебудові ГЦК – Ic спостерігаються стрибкоподібні зменшення потенційної енергії. Сформовані після трансформації Ic структури залишаються стабільними у всьому інтервалі температур до плавлення. Знайдено температури та значення стрибків потенційної енергії dE при трансформації структур з різною кількістю атомів розглянутих металів. Обчислено вільну поверхневу енергію ГЦК структур перед їх перебудовою. Крім цього, знайдено розподіли атомів за потенційною енергією для структур безпосередньо перед та після їх трансформації. Отримані дані свідчать, що втрата стабільності зі зменшенням розміру структур обумовлена зростанням їх вільної поверхневої енергії. Перетворення структур супроводжується зменшенням їх вільної поверхневої енергії на величину, що перевищує приріст об’ємної пружної енергії. Вивчено механізм перебудови. Перебудова реалізується через деформацію та обертання тетраедрів, на які може бути розподілена ГЦК структура. Для всіх вивчених металів механізм трансформації структур є універсальним і має колективний і бездифузійний характер. Тривалість перебудови для всіх вивчених структур не перевищувала 10 – 10 секунди. The temperature stability of nanoparticles of such FCC metals as Ni, Cu, Au, Ag, Pt, Pd, Al, Pb was studied by the molecular dynamics method using EAM potentials. It was established that small-size particles of all the above-mentioned metals with an FCC structure are unstable and transform into Icosahedral (Ic) structures. During the FCC – Ic transformation, an abrupt decrease in potential energy was observed in the temperature dependence of the potential energy. After this transformation, the formed Ic structures remained stable in the entire temperature range up to melting. The data on the temperature and value of the potential energy jump dE during the transformation of structures with different numbers of atoms for the metals studied were calculated. The surface free energy of the structures was determined before the transformation. In addition, the potential energy distributions of atoms were found immediately before and after the transformation. The loss of stability with a decrease in the size of a nanoparticle is due to an increase in its specific surface free energy. The transformation of structures was accompanied by a decrease in the surface free energy of nanoparticles, which exceeds the increase in the volume elastic energy. The structure transformation mechanism was studied. The transformation of the structure is realized by deformation and rotation of tetrahedra, into which the FCC cluster can be divided. For all metals studied, the structure transformation mechanism is universal and is of collective and diffusionless nature. The duration of structure transformation for all structures studied did not exceed 10 – 10 of a second.

Keywords

icosahedral structure, поверхнева енергія, instability, surface energy, size effect, розмірний ефект, нестабільність, структурна перебудова, ікосаедрична структура, structure transformation

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
2
Average
Average
Average
Green
gold