Molecular dynamics study of the melting of a supported 887-atom Pd decahedron

Schebarchov, Dmitri; Hendy, Shaun C.; Polak, W.

doi:10.1088/0953-8984/21/14/144204

Cited by 15 publications

(16 citation statements)

References 27 publications

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“…Previous studies have proven this phenomenon, 18,32,33 suggesting that as the hexagonal configuration is similar to the closed-packing plane, the free energy of the system decreases. 5 provides snapshots at 300 K of the coalesced clusters with varying Ni content and coalescence temperatures.…”

Section: Resultsmentioning

confidence: 66%

“…As the coalescence process is complex, 12 computer simulation studies are required. [17][18][19][20][21] In these studies, it was found that the structural transformations of the free clusters-from fcc to icosahedron 17 or from decahedron to fcc 18 -varied when the clusters were supported on a substrate. Regarding the coalescence of free clusters, significant attention has been paid to the coalescence of alloy clusters using MD simulation, such as Ag-Pd, 13 Au-Pt, 14 Cu-Ni 15 and Ni-Al.…”

Section: Introductionmentioning

confidence: 99%

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Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters

Wang

Sui

et al. 2015

Phys. Chem. Chem. Phys.

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The formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters has been studied by molecular dynamics simulation using an embedded atom method. Structural evolution of the clusters, coalesced under varying temperature, Ni content and substrate conditions, was explored by interatomic energy, snapshots, pair distribution functions and bond order parameters. The results show that the formation of bcc and fcc is strongly related to Ni content, substrate and coalescence temperature. Free clusters coalesced at 1200 K form bcc at lower Ni contents with fcc forming at higher Ni concentrations and no observable coexistence of bcc and fcc. Differences in coalescence at 1000 K result from the coexistence of bcc and fcc within the Ni range of 50-70%. Free clusters supported on disordered Ni substrates were shown to transform from spherical morphology to islands of supported clusters with preferred epitaxial orientation. The Ni content required to form bcc and fcc coexistence on supported clusters at 1000 K decreased to 30-50% Ni. Free clusters possessing bcc and fcc generally stacked along the bcc (110) and fcc (111) facets, whereas supported clusters stacked along the (111) bcc and (100) fcc planes. Structural transformation was induced by clusters containing greater numbers of atoms. Spread over the substrate enhanced interatomic energy, order substrates affect the epitaxial growth direction and increase the melting points of the supported clusters. This study can be used to predict the nature of fcc and bcc formation in Fe-Ni films.

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Section: Resultsmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters

Wang

Sui

et al. 2015

Phys. Chem. Chem. Phys.

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“…Если после такого размещения кластер оказывается неповрежденным, то дальнейшая эволюция его строения будет зависеть только от температуры и взаимодействия с подложкой [23]. Поэтому на втором этапе моделирования рассматривалось влияние подлож-ки на процессы плавления кластеров Pt разного размера, но единого идеального ГЦК строения.…”

Section: результаты и обсуждениеunclassified

“…Аналогичный результат был получен в работе [23], где методом молекулярной динамики также было показано, что неподвижная графитовая подложка несколько завы-шает температуру плавления по отношению к " свобод-ным" кластерам. Так, для кластера Pt 887 с декаэдриче-ским строением такое различие составило ∼ 20 K, что вполне сопоставимо с нашими данными.…”

Section: результаты и обсуждениеunclassified

“…Так, для " свободных" Pt кластеров с D = 6.0 nm ширина области плавле-ния составила T m = 50 K на фиксированной подложке T m = 110 K, на подвижной подложке T m = 170 K, что также согласуется с данными работы [23].…”

Section: результаты и обсуждениеunclassified

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Изучение термической стабильности нанокластеров Pt, взаимодействующих с углеродными подложками

Байдышев¹,

Гафнер²,

Гафнер³

et al. 2017

Физика Твердого Тела

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Каталитическая активность кластеров Pt зависит не только от величины наночастицы и ее состава, но и от внутреннего строения. С целью определения реальной структуры используемых при катализе наночастиц методом молекулярной динамики были исследованы границы термической стабильности строения кластеров Pt диаметром до 8.0 nm, взаимодействующие с углеродными подложками двух типов: фиксированной плоскостью α-графита и подвижной подложкой со структурой алмаза. Проведена оценка влияния подложки на процессы плавления нанокластеров Pt. Исследована роль скорости охлаждения на формирование внутрен-него строения кластеров Pt в процессе кристаллизации. Проведено сравнение полученных закономерностей в случае " свободных" кластеров Pt и кластеров Pt на подложках. Сделан вывод, что наночастицы платины диаметром D ≤ 4.0 nm, расположенные на углеродной подложке, при охлаждении из расплава сохраняют исходную ГЦК-структуру.Работа выполнена при финансовой поддержке Российского фонда фундаментальных исследований (гранты № 16-48-190182, 17-48-190320).

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Multiscale simulation on thermal stability of supported metal nanocatalysts

Deng

Qiu

Yao

et al. 2019

WIREs Comput Mol Sci

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The main goal of computer simulation here is the rapid and accurate description or prediction of catalyst structures and their thermal stabilities, which is sometimes difficult to achieve via simulation methods at a single length or time scale. For example, an Au NP with a diameter of only 5 nm owns around 4,000 atoms, it is enormously too large for first principle-based DFT calculations. Therefore, it is expected to use different simulation method to solve the problem at the corresponding scale, and sometimes the multiscale simulation strategies are necessary which bridge the models and simulation techniques across a broad range of length and time scales. 18,19 Based on the study of supported metal nanocatalysts, we mainly introduce here the catalysis application of three widely used simulation methods: the DFT calculation, MD simulation, and ML strategy. | DFT-based first principle calculation for heterogeneous catalysisDFT is a computational quantum-mechanical modeling method used in chemistry, physics, and materials science to study the electronic structure (principally the ground state) of atoms, molecules, many-body systems, and the condensed phases. 20 The properties can be determined by using functionals of the electron density. Currently, DFT has become an essential complement in catalysis science. As for the research of supported metal nanocatalysts, it can provide insights into the geometric and FIGURE 1 Interaction energies for the density functional theory (DFT) calculations and the fitted Morse potential curve of the structure of (a) weak metalsupport interaction (MSI) and (b) strong MSI DENG ET AL.

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Molecular dynamics study of the melting of a supported 887-atom Pd decahedron

Cited by 15 publications

References 27 publications

Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters

Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters

Изучение термической стабильности нанокластеров Pt, взаимодействующих с углеродными подложками

Multiscale simulation on thermal stability of supported metal nanocatalysts

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