Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters

Akbarzadeh, Hamed; Abbaspour, Mohsen; Mehrjouei, Esmat

doi:10.1016/j.molliq.2017.11.075

Cited by 24 publications

(9 citation statements)

References 75 publications

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“…There are many investigations about bimetallic nanoparticles − whereas there are a few reports for structure and stability of trimetallic NPs including Pd, Ag, and Pt in the literature. ,− Also, there are rare theoretical studies about the trimetallic nanoparticles. − Tao et al studied the stable structure of tetrahexahedral Pt-X-Cu (X = Au, Ag, Pd, and Rh) trimetallic NPs via adopting quantum Sutton-Chen (Q-SC) many body potentials and an improved genetic algorithm . They also investigated the structural stability and segregation behavior of the Pt-alloy NPs with different sizes and compositions.…”

Section: Introductionmentioning

confidence: 99%

“…They found that Au–Cu–Ni nanoclusters form homogeneous configurations. In another work, Akbarzadeh et al used MD simulation in order to study the heating and cooling processes of the Ag@CoFe trimetallic nanoclusters . They indicated that the Ag and Co atoms locate at the surface and the core of the nanocluster, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…In another work, Akbarzadeh et al used MD simulation in order to study the heating and cooling processes of the Ag@CoFe trimetallic nanoclusters. 21 They indicated that the Ag and Co atoms locate at the surface and the core of the nanocluster, respectively. They also investigated the effect of addition of Co atoms to Ag@Fe bimetallic nanoclusters.…”

Section: Introductionmentioning

confidence: 99%

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Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag–Pd Core Structure and Composition: A Molecular Dynamics Study

Akbarzadeh

Abbaspour

Mehrjouei

et al. 2018

Ind. Eng. Chem. Res.

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In this research, we have simulated AgPd@Pt nanoparticles with different core structures (including the fcc, bcc, amorphous, phase-separated, and ordered structures) and different core compositions in the heating process. Our investigations showed that the phase-separated core nanocluster has higher melting temperature, and therefore, it has more thermal stability than other clusters while the bcc core nanocluster has lower melting temperature. The melting point also increases by increasing the Pd mole fraction in the cluster core. The results also showed a decrease in the configurational energy, C V , and surface energy before the melting point which is due to the diffusion of the Ag and Pd atoms to the clusters surface before the melting points. By increasing the temperature more, the different atoms of the clusters mix and form alloy structures. These results have also been approved by the radial chemical distribution function (RCDF). In order to present a complete structural investigation, the atomic strain distribution has been calculated for AgPd@Pt nanoclusters with the various core structures and compositions. The results showed that the palladium and silver atoms in the nanocluster core have more strain than the platinum atoms in the nanocluster shell. The tensile strain also exists in the cluster core, and the compressive strain exists in the nanocluster shell.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag–Pd Core Structure and Composition: A Molecular Dynamics Study

Akbarzadeh

Abbaspour

Mehrjouei

et al. 2018

Ind. Eng. Chem. Res.

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“…The temperature of the systems was controlled using Nosé–Hoover thermostat with a relaxation time of 0.1 ps. Previous works have also used successfully the same relaxation time for this thermostat . To investigate whether our systems have been achieved the equilibrium and stability, we have drawn the graphs of configurational energy, total energy, and temperature versus the simulation time for the different systems considered in this work and presented in Supporting Information Figures S5–S7.…”

Section: Simulation Detailsmentioning

confidence: 99%

Pt–Co nanocluster in hollow carbon nanospheres

et al. 2018

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Recently, it has been reported that small Pt/Co bimetallic nanoclusters into hollow carbon spheres (HCS) show outstanding catalytic performances in deriving biomass fuels due to the small particle size and the homogeneous alloying. Thus, the knowledge about the thermal evolution and stability of the nanoclusters into the HCS has a great importance. We have simulated the heating process beyond the melting point for the bare and encapsulated Pt/Co clusters into the HCS with the different sizes of 55, 147, and 309. The different thermodynamic and structural properties of the nanoclusters have also been investigated in this work. Our results show that the nanoclusters are more stable into the HCS than the bare clusters. The melting points of the supported clusters are also higher than the unsupported clusters. The confined nanoclusters have also lower excess energy values than the bare clusters which means that the encapsulation of Pt/Co nanoclusters into the HCS is favorable. The structural investigations show that a core-shell structure cannot be observed for the different supported and unsupported clusters and the initial mixed structure of the different nanoclusters remains also at the melting points. To more investigate this claim, the radial chemical distribution function (RCDF) and radial distribution function (RDF) of the bare and encapsulated clusters have also been calculated and discussed. © 2018 Wiley Periodicals, Inc.

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“…Nanoalaşımların termal kararlılığının, topak boyutu, kompozisyon ve yapısal özelliklere bağlı olması sebebiyle deneysel yöntemlerle araştırılması zordur. Teorik yöntemlerde son gelişmeler teorik simülasyonların ve hesaplamaların nanoalaşımların yapısal ve termal özellikleri hakkında bilgi sağladığını göstermektedir [25][26][27][28][29][30][31]. Örneğin, bir oksijen molekülünün poliikosahedral Ag32Cu6 üzerine adsorpsiyonu, oksijen indirgeme reaksiyonlarındaki O2 ayrışma katalitik özelliklerinin tanımlanması açısından önem taşımaktadır [32].…”

Section: Introductionunclassified

Kesilmiş Oktahedron Yapısına Sahip PdnPt(6-n)Au32 Nanoalaşımlarının Erime Dinamiği

Garip

2020

Düzce Üniversitesi Bilim Ve Teknoloji Dergisi

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Bu çalışmada, kesilmiş oktahedron yapısına sahip PdnPt(6-n)Au32 nanoalaşımlarının kanonik topluluk koşullarındaki (NVT) klasik Moleküler Dinamik simülasyonları, erime dinamiğini incelemek için iki farklı ısıtma oranı ile gerçekleştirilmiştir. MD simülasyonlarında kullanılacak başlangıç konfigürasyonlarını elde edebilmek için topağın kimyasal düzeni, kesilmiş oktahedron yapısında değişimlere izin vermeyecek şekilde Basin-Hopping algoritması ile optimize edilmiştir. Atomlar arası etkileşimleri modellemek için Gupta çok-cisim potansiyeli kullanılmıştır. Elde edilen kalorik eğriler ve erime geçişini incelemek için kullanılan Lindemann indeksi değişim grafikleri göstermektedir ki erime geçişi belirli bir sıcaklık aralığında ve bir izomerizasyon şeklinde gerçekleşmektedir. Keskin olmayan kalorik eğri geçişleri camsı benzeri geçiş olarak sınıflandırılmıştır. İzomerizasyonun gerçekleştiği sıcaklık aralığı ise ısıtma oranı değerine bağlı olarak değişmektedir.

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Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters

Cited by 24 publications

References 75 publications

Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag–Pd Core Structure and Composition: A Molecular Dynamics Study

Stability Control of AgPd@Pt Trimetallic Nanoparticles via Ag–Pd Core Structure and Composition: A Molecular Dynamics Study

Pt–Co nanocluster in hollow carbon nanospheres

Kesilmiş Oktahedron Yapısına Sahip PdnPt(6-n)Au32 Nanoalaşımlarının Erime Dinamiği

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