Ordering in V-O and V-N solid solutions : Computer simulation

• The atomic structures of interstitial solid solutions O and N in V at relatively low concentrations O(N)/V = 1/16 or 1/8 are calculated using the Monte Carlo method. A combined model of long-range interaction between interstitial atoms is employed. The first 12 shells contain ab initio energies and the energies in shells 13–18 are calculated on the basis of a phenomenological model of deformation interaction. The ordered solid solutions are long-period structures with body-centered tetragonal crystal lattices and tetragonality c/a < 1.

Ämnesord

NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Nyckelord

Computer simulation

Crystal atomic structure

Monte Carlo methods

Deformation interactions

Interstitial atoms

Long range interactions

Long-period structure

Low concentrations

Ordered solid solutions

Phenomenological modeling

Tetragonal crystals

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)