Arthur F. Voter

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■ Abstract Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. We discuss promising new methods, derived from transition state theory, for accelerating molecular dynamics simulations of these infrequent-event processes. These methods,(More)
Because of its unrivaled predictive power, the molecular dynamics (MD) method is widely used in theoretical chemistry, physics, biology, materials science, and engineering. However, due to computational cost, MD simulations can only be used to directly simulate dynamical processes over limited timescales (e.g., nanoseconds or at most a few microseconds),(More)
Although grain boundaries can serve as effective sinks for radiation-induced defects such as interstitials and vacancies, the atomistic mechanisms leading to this enhanced tolerance are still not well understood. With the use of three atomistic simulation methods, we investigated defect-grain boundary interaction mechanisms in copper from picosecond to(More)
Parallel replica dynamics simulation methods appropriate for the simulation of chemical reactions in molecular systems with many conformational degrees of freedom have been developed and applied to study the microsecond-scale pyrolysis of n-hexadecane in the temperature range of 2100-2500 K. The algorithm uses a transition detection scheme that is based on(More)
Atomistic computer simulations were performed to study the influence of radiation-induced damage on grain boundary (GB) sliding processes in bcc tungsten (W), the divertor material in the ITER tokamak and the leading candidate for the first wall material in future fusion reactors. In particular, we calculated the average sliding-friction force as a function(More)
Molecular dynamics simulations starting from different initial conditions are commonly used to mimic the behavior of an experimental ensemble. We show in this article that when a Langevin thermostat is used to maintain constant temperature during such simulations, extreme care must be taken when choosing the random number seeds to prevent statistical(More)
For two methods commonly used to achieve canonical-ensemble sampling in a molecular-dynamics simulation, the Langevin thermostat and the Andersen [H. C. Andersen, J. Chem. Phys. 72, 2384 (1980)] thermostat, we observe, as have others, synchronization of initially independent trajectories in the same potential basin when the same random number sequence is(More)
Defect accumulation is the principal factor leading to the swelling and embrittlement of materials during irradiation. It is commonly assumed that, once defect clusters nucleate, their structure remains essentially constant while they grow in size. Here, we describe a new mechanism, discovered during accelerated molecular dynamics simulations of vacancy(More)