Ab-Initio Simulation of Novel Solid Electrolytes
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[1] Shyue Ping Ong,et al. Phase stability, electrochemical stability and ionic conductivity of the Li10±1MP2X12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) family of superionic conductors , 2013 .
[2] M. Islam,et al. Cation doping and oxygen diffusion in zirconia: a combined atomistic simulation and molecular dynamics study , 1998 .
[3] Anubhav Jain,et al. A high-throughput infrastructure for density functional theory calculations , 2011 .
[4] G. Henkelman,et al. A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .
[5] J. Sánchez,et al. Ab initio molecular dynamics simulation of hydrogen diffusion in α -iron , 2010, 1106.0464.
[6] A. Voter. Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events , 1997 .
[7] D. Aurbach,et al. A review of advanced and practical lithium battery materials , 2011 .
[8] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[9] Teófilo Rojo,et al. Update on Na-based battery materials. A growing research path , 2013 .
[10] Schwarz,et al. Ab initio molecular-dynamics study of diffusion and defects in solid Li3N. , 1996, Physical review. B, Condensed matter.
[11] C. Dellago,et al. Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events , 2009 .
[12] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[13] Jürgen Köhler,et al. Single-crystal X-ray Structure Analysis of the Superionic Conductor Li 10 Gep 2 S 12 † Pccp Communication , 2022 .
[14] Yuki Kato,et al. A lithium superionic conductor. , 2011, Nature materials.
[15] Christos Argirusis,et al. Oxygen diffusion in yttria stabilised zirconia?experimental results and molecular dynamics calculationsPresented at the 78th International Bunsen Discussion Meeting on , 2003 .
[16] A. Chroneos,et al. Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations , 2010 .
[17] Anubhav Jain,et al. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis , 2012 .
[18] Gerbrand Ceder,et al. A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials , 2007 .
[19] Perspective on “Inhomogeneous electron gas” , 2000 .
[20] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[21] H. Jónsson,et al. Nudged elastic band method for finding minimum energy paths of transitions , 1998 .
[22] Gerbrand Ceder,et al. Electrode Materials for Rechargeable Sodium‐Ion Batteries: Potential Alternatives to Current Lithium‐Ion Batteries , 2012 .
[23] N. Holzwarth,et al. Computer modeling of lithium phosphate and thiophosphate electrolyte materials , 2011 .
[24] Stefan Adams,et al. High power lithium ion battery materials by computational design , 2011 .