A. R. Kuznetsov, S. A. Starikov

THE BAIN AND ORTHORHOMBIC PATHS OF THE STRUCTURAL AND PHASE TRANSFORMATIONS AND THEORETICAL STRENGTH OF MOLYBDENUM

An ab initio method is used to study the energy of the Bain and orthorhombic paths of the structural and phase transformations in molybdenum and phonon instability during uniaxial deformation along <001>. The calculation of the phonon spectrum in the whole irreducible Brillouin zone as dependent on strain for the Bain path makes it possible to find the softest phonon spectral regions, responsible for the loss of structural stability. The nature of the stability loss is revealed, and the strain at which stability is lost under both tension and compression is evaluated. The most probable mechanisms governing the structural stability and theoretical strength of molybdenum are discussed. The results can concern experiment situations when small defect-free regions are strained, e. g., in nanostructured materials, or when surface layers are modified by state-of-the-art plastic deformation techniques, or during nanoindentation, or for super-high ductility of Mo-based alloys.

Acknowledgment: The work was performed under the state assignment for the IMP UB RAS from the Russian Ministry of Science and Higher Education. The Uran supercomputer of the IMM UB RAS was used for the calculations.

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