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Kinetic Monte Carlo modeling of Y2O3 nano-cluster formation in radiation resistant matrices
(Elsevier B.V., 2018)
As known, Y2O3 nano-clusters considerably increase radiation resistance of reactor construction materials. To model the nano-cluster formation kinetics, we propose the simplest possible mathematical model and perform kinetic ...
Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
(ACS Publications, 2017)
An enhancement of the piezoelectric properties of lead-free materials, which allow conversion of mechanical energy into electricity, is a task of great importance and interest. Results of first-principles calculations of ...
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
(American Chemical Society, 2019)
The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles ...
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)
We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ...
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)
The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. ...