Monte-Carlo Simulation Of Atom Kinetics In Intermetallics: Correcting The Jump Rates In Ni3Al.

Autor(en)

Martin Leitner, Doris Vogtenhuber, Wolfgang Pfeiler, Wolfgang Püschl

Abstrakt

An improved Kinetic Monte-Carlo (KMC) algorithm for the simulation of atom configuration kinetics in intermetallics is introduced. In KMC a set of jump probabilities is computed from energy barriers. In transition state theory the barrier height is the difference between the initial equilibrium state and a saddle point state. It is on the latter that traditional treatments have made the most far-reaching assumptions, mostly setting it constant. A more detailed treatment of the saddle point state based on ab initio calculations of the actual jump profiles is proposed and demonstrated in Ni3Al. It is shown in preliminary KMC simulations that individually computed saddle point energies make a considerable difference in jump statistics and overall kinetics of the long range order parameter.

Organisation(en)

Dynamik Kondensierter Systeme, Computergestützte Materialphysik

Journal

Intermetallics

Band

18

Seiten

1091-1098

Anzahl der Seiten

8

ISSN

0966-9795

DOI

https://doi.org/10.1016/j.intermet.2010.02.017

Publikationsdatum

2010

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/montecarlo-simulation-of-atom-kinetics-in-intermetallics-correcting-the-jump-rates-in-ni3al(5d51bd8d-06a5-4bb8-94d5-751283c8d508).html