International Conference
"Modern Problems of Applied Mathematics and Mechanics: Theory, Experiment and Applications", devoted to the 90th anniversary of professor Nikolai N. Yanenko

Konovalenko I.S.   Zolnikov K.P.   Kryzhevich D.S.   Psakhie S.G.  

Molecular dynamics investigation of interface boundaries and temperature influence on nucleation and evolution of structure-phase transformations in titanium crystallite under loading

Reporter: Konovalenko I.S.

The investigations of nucleation and evolution of plastic deformation in hexagonal close-packed phase of a titanium crystallite under uniaxial tension are carried out. Influence of loading rate on generation of local structure-phase transformations in crystallite is studied. It is shown that these transformations lead to abrupt decreasing of potential energy of simulated crystallite. It is revealed that increasing of loading rate results in growth of threshold deformation value at which local structure-phase transformations are nucleated. Influence of interface boundaries, phase composition and temperature on peculiarities of nucleation and evolution of plastic deformation in loaded crystallite is studied. Rearrangements of atomic structure in the region of local structure-phase transformations are analyzed. It is shown that local structural rearrangements of atoms, near which structure-phase transformations are nucleated, are characterized by atomic structure reconstruction between first and second coordination spheres.
The work was supported by RFBR, grant No. 09-08-00498-a