Regularities of structure formation in bimetallic nanoparticles with different crystallization temperatures
V.S. Myasnichenko, P.M. Eshov, K.G. Savina, A.D. Veselov, S.S. Bogdanov, N.Yu. Sdobnyakov
Tver State University
Abstract: In this work, of the structure formation was investigated using Au–Ag, Ti–Al, Ti–V bimetallic nanoparticles as the patterns. These bimetallic nanoparticles have different atomic size mismatches and different crystallization temperatures. A series of molecular dynamics experiments was carried out. Based on their results, the final configurations with the lowest energy were analyzed and the concentration dependences of the mixing energy were obtained. An analysis of the concentration dependences of the mixing energy makes it possible to predict the compositions and sizes of bimetallic nanoparticles, which can exhibit instability, such as for Ti–V bimetallic nanoparticles. The asymmetry of individual concentration dependences of the mixing energy is evidence of specific structural transformations characteristic for the given composition and size. It has been established that structural segregation is characteristic for Au–Ag, Ti–Al bimetallic nanoparticles and it is actively manifested at low concentrations of a more low-melting component. The competing phases in this case are fcc and hcp phases. In addition, for the average sizes considered in the article, the dependence of the crystallization temperature on the composition of bimetallic nanoparticles was investigated.
Keywords: molecular dynamics method, tight-binding potential, bimetallic nanoparticles, structure formation, crystallization temperature, mixing energy, stability
- Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University
- Pavel M. Eshov – 4th year postgraduate student, General Physics Department, Tver State University
- Ksenia G. Savina – 1st year graduate student, General Physics Department, Tver State University
- Alexei D. Veselov – 3trd year postgraduate student, General Physics Department, Tver State University
- Sergei S. Bogdanov – 4th year postgraduate student, General Physics Department, Tver State University
- Nickolay Yu. Sdobnyakov – Ph. D., Docent, General Physics Department, Tver State University
Myasnichenko, V.S. Regularities of structure formation in bimetallic nanoparticles with different crystallization temperatures / V.S. Myasnichenko, P.M. Eshov, K.G. Savina, A.D. Veselov, S.S. Bogdanov, N.Yu. Sdobnyakov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. — 2021. — I. 13. — P. 568-579. DOI: 10.26456/pcascnn/2021.13.568. (In Russian).
Full article (in Russian): download PDF file
1. Sdobnyakov N.Yu., Myasnichenko V.S., San C.-H., et al. Simulation of phase transformations in titanium nanoalloy at different cooling rates, Materials Chemistry and Physics, 2019, vol. 238, art. no 121895, 9 p. DOI: 10.1016/j.matchemphys.2019.121895.
2. Samsonov V.M., Sdobnyakov N.Yu., Kolosov A.Yu. et al. Factors of the stability/instability of bimetallic core–shell nanostructure, Bulletin of the Russian Academy of Sciences: Physics, 2021, vol. 85, issue 9, pp. 950- 954. DOI: 10.3103/S1062873821090240.
3. Sdobnyakov N.Yu., Samsonov V.M., Kolosov A.Yu. et al. To the problem of stability/instability of bimetallic structures Co (core)/ Au (shell) and Au (core)/ Co (shell): atomistic simulation, Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2019, issue 11, pp. 520-534. DOI: 10.26456/pcascnn/2019.11.520. (In Russian).
4. Samsonov V.M., Talyzin I.V., Kartoshkin A.Yu., Samsonov M.V. Prediction of segregation in binary metal nanoparticles: thermodynamic and atomistic simulations, Physics of Metals and Metallography, 2019, vol. 120, issue 6, pp. 578-583. DOI: 10.1134/S0031918X19060115.
5. Cui M., Lu H., Jiang H., Cao Z., Meng X. Phase diagram of continuous binary nanoalloys: size, shape, and segregation effects, Scientific Reports, 2017, vol. 7, art. no 41990, 10 p. DOI: 10.1038/srep41990.
6. Samsonov V.M., Bembel A.G., Kartoshkin A.Yu., Vasilyev S.A., Talyzin I.V. Molecular dynamics and thermodynamic simulations of segregation phenomena in binary metal nanoparticles, Journal of Thermal Analysis and Calorimetry, 2018, vol. 133, issue 2, pp. 1207-1217. DOI: 10.1007/s10973-018-7245-4.
7. Piccolo L., Li Z.Y., Demiroglu I. et al. Understanding and controlling the structure and segregation behaviour of AuRh nanocatalysts, Scientific Reports, 2016, vol. 6, art. no. 35226, 8 p. DOI: 10.1038/srep35226.
8. Christensen A., Stoltze P., Nørskov J.K. Size dependence of phase separation in small bimetallic clusters, Journal of Physics: Condensed Matter, 1995, vol. 7, no. 6, pp. 1047-1057. DOI: 10.1088/0953-8984/7/6/008.
9. Ferrando R., Jellinek J., Johnston R.L. Nanoalloys: from theory to applications of alloy clusters and nanoparticles, Chemical Reviews, 2008, vol. 108, issue 3, pp. 845-910. DOI: 10.1021/cr040090g.
10. Perevezentsev V.N. The theory of evolution of the microstructure of superplastic alloys and ceramics, Superplasticity. 60 years after Pearson: proceedings of the conference organized on behalf of the Superplastic Forming Committee of the Manufacturing Division of the Institute of Materials and Held at the University of Manchester Institute of Science and Technology (UMIST), 7-8 December 1994, ed. by N. Ridley. London, CRC Press, 1995, pp. 51-59.
11. Myasnichenko V.S. Molecular dynamic modeling and bioinspired optimization of binary and ternary metal nanostructures (ClusterEvolution). Certificate RF, no. 2011615692, 2011. (In Russian).
12. Sdobnyakov N.Yu, Samsonov V.M., Bazulev A.N., Kulpin D.A. On the dependence of the melting temperature of nanoparticles, Bulletin of the Russian Academy of Sciences: Physics, 2008, vol. 72, issue 10, pp. 1371-1373. DOI: 10.3103/S1062873808100183.
13. Sdobnyakov N.Yu., Repchak S.V., Samsonov V.M. et al. Correlation between the size-dependent melting and crystallization temperatures of metal nanoparticles, Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques, 2011, vol. 5, issue 3, pp. 508-511. DOI: 10.1134/S1027451011050120.
14. Bogdanov S.S., Myasnichenko V.S., Kolosov A.Yu. et al. The features of the crystallization process in bimetallic nanostructures under external pressure, Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2019, issue 11, pp. 422-430. DOI: 10.26456/pcascnn/2019.11.422. (In Russian).
15. Cleri F., Rosato V. Tight-binding potentials for transition metals and alloys, Physical Review B, 1993, vol. 48, issue 1, pp. 22-33. DOI: 10.1103/PhysRevB.48.22.
16. Paz Borbón L.O. Computational studies of transition metal nanoalloys. Doctoral Thesis accepted by University of Birmingham, United Kingdom. Berlin, Heidelberg, Springer-Verlag, 2011, 155 p. DOI: 10.1007/978-3-642-18012-5.
17. Stukowski A. Visualization and analysis of atomistic simulation data with OVITO – the open visualization tool, Modelling and Simulation in Materials Science and Engineering, 2010, vol. 18, issue 1, pp. 015012-1- 015012-7. DOI: 10.1088/0965-0393/18/1/015012.
18. Dean J., Cowan M.J., Estes J., Ramadan M. Mpourmpakis G. Rapid prediction of bimetallic mixing behavior at the nanoscale, ACS Nano, 2020, vol. 14, issue 7, pp. 8171-8180. DOI: 10.1021/acsnano.0c01586.
19. Uesugi T., Miyamae S., Higashi K. Enthalpies of solution in Ti–X (X=Mo, Nb, V and W ) alloys from first-principles calculations, Materials Transactions, 2013, vol. 54, no. 4, pp. 484-492. DOI: 10.2320/matertrans.MC201209.
20. Skripnyak N.V., Ponomareva A.V., Belov M.P. et al. Mixing enthalpies of alloys with dynamical instability: bcc Ti–V system, Acta Materialia, 2000, vol. 188, pp. 145-154. DOI: 10.1016/j.actamat.2020.01.056.
21. Souvatzis P., Eriksson O., Katsnelson M.I., Rudin S.P. Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory, Physical Review Letters, 2008, vol. 100, issue 9, art. no. 095901, 4 p. DOI: 10.1103/PhysRevLett.100.095901.
22. Skripnyak N.V., Ponomareva A.V., Belov M.P., Abrikosov I.A. Ab initio calculations of elastic properties of alloys with mechanical instability: application to bcc Ti–V alloys, Materials & Design, 2018, vol. 140, pp. 357-365. DOI: 10.1016/j.matdes.2017.11.071.
23. Samsonov V.M., Sdobnyakov N.Yu., Myasnichenko V.S. et al. A Comparative analysis of the size dependence of the melting and crystallization temperatures in silver nanoparticles via the molecular dynamics and Monte-Carlo methods, Journal of Surface Investigation. X-ray, Synchrotron and Neutron Technique, 2018, vol. 12, no. 6, pp. 1206-1209. DOI: 10.1134/S1027451018050671.
24. Sdobnyakov N.Yu., Sokolov D.N., Bazulev A.N. et al. Relation between the size dependences of the melting and crystallization temperatures of metallic nanoparticles, Russian Metallurgy (Metally), 2013, no. 2, pp. 100- 105. DOI: 10.1134%2FS0036029513020110.
25. Myasnichenko V.S., Sdobnyakov N.Yu., Kolosov A.Yu. et al. Modeling of processes of structure formation in bimetallicnanoalloys of different composition, Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2017, issue 9, pp. 323-329. DOI: 10.26456/pcascnn/2017.9.323. (In Russian).