Using of LAMMPS and OVITO Software Packages to Study the Microkinetics of SH-synthesis of Nickel Aluminides
Abstract
The paper discusses some aspects of the application of the LAMMPS software package, which implements the molecular dynamics (MD) method and by means of MD method simulates the process of propagation of a combustion wave along a sample in the form of a stack of alternating layers of nanoscale crystal lattices of Ni and Al atoms (the atomic system is on the order of a million and more atoms) with the formation of nickel aluminides in the process of SH synthesis. In addition, as the interatomic interaction potential were used two versions of the "embedded atom" model (EAM) for which computational experiments (CEs) were carried out. The second software package OVITO was used to recognize and visualize various types of crystalline, quasi-crystalline and other types of structures. Namely, the OVITO package made it possible to recognize and calculate in the simulated atomic system the percentage of next types of structures: fcc, bcc, hcp and etc. For two varieties of the EAM potential, the results of the CEs include: a family of temperature profiles along the layers of the structure at successive instants of time (up to 12 ns) and a corresponding set of microsections (vertical crosssections along the layers of the atomic system).
DOI 10.14258/izvasu(2018)4-03
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Мержанов А.Г. Твердопламенное горение. — Черноголовка, 2000.
Итин В.И., Найбороденко Ю.С. Высокотемпературный синтез интерметаллических соединений. — Томск, 1989.
Иордан В.И. Концептуальный подход и комбинированная модель волновой динамики горения с учетом комплекса структурных и многофазных превращений при СВ-синтезе интерметаллических фаз в гетерогенных системах // Известия Алтайского гос. ун-та. Серия: Физи-
ка. — 2011. — № 1/2 (69).
Jordan V., Kotenev S. Theoretical aspects of mathematical modeling of SHS-process with consideration of the diffusion kinetics and interphase transformations in “mesocells” of heterogeneous powder mixture // J. Communications in Computer and Information Science. — 2014. — V. 487. DOI 10.1007/978-3-319-13671-4_19.
Plimpton S. Fast Parallel Algorithms for Short-Range Molecular Dynamics // J. Comp. Phys. — 1995. — Vol. 117.
Mishin Y., Mehl M.J. and Papaconstantopoulos D.A. Embedded-atom potential for B2-NiAl // Phys. Rev. B. — 2002. — Vol. 65, issue 22. — Article ID 224114.
Purja Pun G.P. and Mishin Y. Development of an interatomic potential for the Ni-Al system // Philosofical Magazine. — 2009. — Vol. 89. — Issue 34-36.
Politano O., Baras F. Molecular Dynamics Simulations of self-propagating reactions in Ni-Al multilayer nanofoils // J. Alloys and Compd. — 2015. — Vol. 652.
Turlo V., Politano O. and Baras F. Micro structure evolution and self-propagating reactions in Ni-Al nanofoils: an atomic-scale description // J. Alloys and Compd. — 2017. — Vol. 708.
Stukowski A. Visualization and analysis of atomistic simulation data with OVITO — the Open Visualization Tool // Modelling and Simuktion in Materials Science and Engineering. — 2010. — Vol. 18. — Article ID 015012.
Copyright (c) 2018 В.И. Иордан, И.А. Шмаков, Ю.А. Панченко
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