2015/03/20 by E. B. Dolgusheva, Dolgusheva, E. B., V. Yu. Trubitsin +1
Earth and Planetary Sciences · Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nuclear Materials and Properties #Thermodynamic and Structural Properties of Metals and Alloys #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.1503.06123
7 pages, 8 figures
arxiv created 2015/03/20 · openalex publication_date 2015/03/20 · arxiv updated 2015/03/23 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The peculiarities of thermal expansion of bcc and fcc zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic interaction potential obtained in the embedded atom model. It is shown that after relaxation the cubic lattices become tetragonal (bct and fct), and for the metastable fct films the linear coefficients of thermal expansion in the film plane have a negative value in a wide temperature range. The total and local vibrational density of states (VDOS) polarized along the x,y,z axes is calculated for the surface and interior layers of bct and fct Zr films as a function of the temperature. It is shown that the peculiarities of the behavior of the vibrational density of states of surface atomic layers manifest themselves in the anisotropy of the changes of the film lattice parameters with temperature variation. A decrease in the lattice parameters with increasing temperature is observed in the directions where there occurs a softening of the local vibrational modes.