Multiscale Simulation of Mechanical Properties of TiNb Alloy

AY Nikonov, PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2017 (AMHS'17), 1909, 020152 (2017).

DOI: 10.1063/1.5013833

The article presents a numerical simulation of the mechanical properties of a Ti-Nb beta-alloy on three different scales. The ab-initio approach is used to estimate the concentrations of the Ti alloy with required elastic properties. On the basis of molecular dynamics simulation, we calculate the adhesive force between individual particles of the alloy. The calculated dependence is implemented within the movable cellular automata method to determine the mechanical properties of Ti-Nb depending on the interparticle free space.

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