Topic 8: Computational Work II

834

A 3D Multiphysics Phase-Field Model to Simulate Modified Phase Segregation in LiFePO₄ Nanoparticles

M. Welland (Argonne National Laboratory), D. Karpeyev (University of Chicago, Argonne National Laboratory), D. O'Connor (National Institute of Standards and Technology), and O. Heinonen (Northwestern University, Argonne National Laboratory)

835

Computational Insights to the Layered-to-Spinel Structural Transformation in Ni-Rich Lithiated Transition Metals Oxide Materials (LiNi_xCo_yMn_zO₂)

M. Dixit, F. Schipper, B. Markovsky, D. Aurbach (Bar-Ilan University), and D. T. Major (Bar Ilan University)

836

Determination of Radial Thermal Conductivity and Specific Heat in Externally-Heated LiCoO₂cells

R. Mazurick (MPR Associates Inc.), A. Brandon (Lycoming College), N. Spinner (Pine Research Instrumentation), and S. G. Tuttle (US Naval Research Laboratory)

837

Numerical Study of the Effect of Stress on Diffusion in Silicon Nanowires

F. Mashayek, A. Ramasubramanian (University of Illinois at Chicago), A. Khounsary (Illinois Insitute of Technology), R. Shahbazian-Yassar (University of Illinois at Chicago), and A. Najafi (ANSYS. Inc)

838

Pseudo-Contact Shift in Periodic Paramagnetic Solids Via Density Functional Theory

R. Pigliapochi, A. Pell (University of Cambridge, Department of Chemistry), D. Ceresoli (CNR-ISTM Università degli Studi di Milano), M. Kaupp (Technische Universität Berlin), and C. P. Grey (University of Cambridge, Department of Chemistry)

839

Efficient "on-the-Fly" Calculation of Raman Spectra from Ab-Initio Molecular Dynamics: Application to Lithium-Sulfur Batteries (Cancelled)

840

First Principles Study on Lithium Transport through Crystalline and Amorphous Materials for Discovery of Battery Coatings

Z. Lu, S. Hao, Z. Yao (Northwestern University), M. Aykol (Lawrence Berkeley National Laboratory), D. Morgan (University of Wisconsin - Madison), and C. Wolverton (Northwestern University)

841

Computation-Guided Design of Interface Engineering in All-Solid-State Li-Ion Batteries: A First Principles Study

Y. Mo (University of Maryland, College Park)

842

Li₄SnS₄: Simulations of Its Structure and Electrolyte Properties

N. A. W. Holzwarth (Wake Forest University)

843

On Uncertainty Quantification of Thermal Aspects of Lithium-Ion Battery (Cancelled)

844

A Fast, Efficient Discrete-Time Realization Algorithm for Reduced-Order Battery Models (Cancelled)

845

3D Micro-Structure Resolved Simulations of Thick Li-Ion Batteries

T. Danner (German Aerospace Center, Helmholtz-Institute Ulm (HIU)), T. Wen (University of Ulm), A. Latz (German Aerospace Center, Helmholtz-Institute Ulm (HIU)), M. Singh, J. Kaiser (Karlsruhe Institute of Technology (KIT)), and H. Hahn (Technical University of Darmstadt (TUD), Germany, Helmholtz Institute Ulm, Germany)

846

Kinetics Tuning of Li-Ion Diffusion in Layered Li(Ni_xMn_yCo_z)O₂ (Cancelled)

847

The Effects of Co-Substitution and Al-Doping on the Structural Stability of LiNiO₂

E. Lee (University of Alabama in Huntsville), H. Iddir, and R. Benedek (Argonne National Laboratory)

848

Bi-Tortuous Anisotropic Graphite Electrodes for Fast Ion Transport in Li-Ion Batteries

V. P. Nemani (University of Illinois at Urbana-Champaign), S. J. Harris (LBNL), and K. C. Smith (University of Illinois at Urbana-Champaign)

849

Modeling of Lithium Ion Battery Using Modelica and Scilab/Xcos

S. Arianto (Indonesian Institute of Sciences, Research Center for Physic), R. Y. Yuwono, and B. Prihandoko (Indonesian Institute of Sciences, Research Center for Physics)

850

A Molecular Dynamics Study of Graphene Oxide /Sulfur Composite Cathodes for Lithium-Sulfur Batteries

A. Dive and S. Banerjee (Washington State University)

851

Modelling Short-Circuit in Large-Format Lithium-Ion Pouch Cells

S. Arnold, T. Nguyen (TUM CREATE), and A. Jossen (TU München, EES)

852

Charge-Transfer Modified Embedded-Atom Method for LiNi_1-x-YCo_xMn_yO₂ Cathode Materials

F. Kong, R. C. Longo, C. Liang (The University of Texas at Dallas), D. H. Yeon, J. H. Park, S. G. Doo (Samsung Electronics), and K. Cho (The University of Texas at Dallas)

853

Potential-Dependent Mechanism of Li Diffusion in Li₂s for Li-S Batteries (Cancelled)