Engineering the Surface Architecture of Highly Dilute Alloys: An ab Initio Monte Carlo Approach
نویسندگان
چکیده
منابع مشابه
An efficient approach to ab initio Monte Carlo simulation.
We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential, was used to substantially decorrelate configurations at which the potential of interest was evaluated, thereby dramatically reducing the number n...
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It is well known that certain materials show a granular structure in their surfaces, with hills of several heights and lateral extensions. Thermodynamic and kinetic determine how the film surface develops. Thermodynamic dictates the growing process, layer by layer, islanding or by a mixed mechanism. Kinetic plays an equally important role since island nucleation and growth is controlled by surf...
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ژورنال
عنوان ژورنال: ACS Catalysis
سال: 2019
ISSN: 2155-5435,2155-5435
DOI: 10.1021/acscatal.9b04029