[PDF] Top 20 Atomistic simulations of barium titanate

... vn Contents Acknowledgements iv Abstract V 1 1 2 Introduction 1.1 Ferroelectrics and BaTiO3 1.2 Origin of FerroeleetrilQ 1.3 Charge Transfer and Electronic Polarization 1.4 Displacive, O[r] ... See full document

... The work presented in this thesis would not have been possible without help from numerous collaborators and friends, the support of friends and family, and generous funding and computing time provided by the Air Force ... See full document

... Such correlated mesoscale phenomena have often proven difficult to study, and benefit greatly from a combination of modeling and imaging techniques. 17,22 – 24 Powder diffrac- tion studies give insight into the average ... See full document

... Thermodynamics and phenomenological models describe many experimental results well, but are dependent on significant input from experimental work. First principle based simulations of ferroelectric materials ... See full document

... Density functional theory (DFT) calculations have been used to study the nature of intrinsic defects in the hexagonal polymorph of barium titanate. Defect formation energies are derived for multiple charge ... See full document

... It can be seen that the dielectric tunability decreases with increasing the RF signal amplitude. It is suggested that the tunability drop is proportional to the rms value of the RF signal amplitude. The small signal ... See full document

... We have performed atomistic non-equilibrium molecular dynamics simulations of shock wave compression on quartz. We chose the widely used BKS interatomic potential. How- ever, in order to avoid complications ... See full document

... of atomistic multi-scale simulation methods, which in this context can be thought of as different means to produce boundary conditions for an atomistic defect core ...(Cauchy–Born, atomistic-to- ... See full document

... Atomic scale simulations are well suited to investigate the behaviour of point defects and their influ- ence on material properties. The description of interatomic forces in a system can be represented using ... See full document

... of simulations on the formation of simple zirconium iodide ...through atomistic simulations to better understand the nature of Zr-I interactions through iso- lated ... See full document

... The ferroelectric phase of BaTiO3 generally has a higher dielectric constant than the cubic paraelectric phase.33 Another contributing factor is the high volume fraction and uniform disp[r] ... See full document

... [2] A. Kaur, A. Singh, L. Singh, S. K. Mishra, P. D. Babu, K. Asokan, S. Kumar, C. L. Chen, K. S. Yang, D. H. Wei, Structural, magnetic and electronic properties of iron doped barium strontium titanate, RSC ... See full document

... Where RCOOH denotes oleic acid. Thus, a bright- orange transparent solution of barium oleate was formed, which was cooled down to room temperature. In a separate flask, 3.05mL, 10mmol, titanium isopropoxide was ... See full document

... technologies, Barium Strontium Titanate (BST) has shown promise in the implementation of various tunable circuits like filters, voltage controlled oscillators (VCO), and tunable matching networks with good ... See full document

... With their unique three-dimensional (3D) helical struc- tures, the CNCs are expected to exhibit spring-like behavior in their mechanical properties. In an experiment by Chen et al. [24], multi-walled CNCs with outer ... See full document

... For the analysis of numerous reactions during the ReaxFF simulation, we need a systematic criterion to identify molecular fragments. To enable the automatic and systematic analysis of chemical reactions from ReaxFF ... See full document

... Background: Poly(methyl methacrylate) (PMMA) is the material of choice for denture base construction because of its many good qualities. However, PMMA suffers from polymerization shrinkage and low strength, and its slow ... See full document

... X-ray diffraction analysis reveals the changes in the lattice parameter and unit cell volume of the pure perovskite tetragonal structure with space group (P4mm).. Electrical analysis is[r] ... See full document

... Point-defects in crystalline solids, such as vacancies, self-interstitial atoms, solute atoms or their small clus- ters, play a crucial role in controlling materials prop- erties and their kinetic evolutions, ... See full document

... Three simulation design process models exist in the lit- erature. The first documented definition of a simulation workflow model was proposed by Kruger (1970) (Krüger 1975). Kruger presented that the simulation workflow ... See full document