Reaction factorization for the dynamic analysis of atomic layer deposition kinetics
作者： Elizabeth M. Remmers , Curtisha D. Travis , Raymond A. Adomaitis
DOI: 10.1016/J.CES.2015.01.051
关键词: Chemical physics 、 Backward Euler method 、 Transition state theory 、 Chemical species 、 Factorization 、 Conserved quantity 、 Computational chemistry 、 Deposition (phase transition) 、 Atomic layer deposition 、 Chemistry 、 Work (thermodynamics)
摘要: Abstract We develop a Gauss–Jordan factorization procedure to explicitly separate the slow (deposition), fast (equilibrium), and instantaneous (conserved) modes of thin-film deposition models describing dynamics precursor, surface, chemical species, focusing primarily on atomic layer (ALD) processes. Our reaction provides an unambiguous means translating sequences equilibrium irreversible reactions characterizing system into low-dimensional DAE when kinetics are predicted using transition-state theory. The eliminates redundant dynamic modes; implicit Euler then is used solve singular-perturbation problem time-evolution species manifold defined by combination relationships conserved quantities. An alumina ALD process based TMA/water precursor serves as example in this work; despite intense study process, several new observations regarding made number questions raised.
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