First-principles approaches to simulate lithiation in silicon electrodes

Rice husks as a sustainable source of nanostructured silicon for high performance Li-ion battery anodes

(2013) Nian Liu et al.   Scientific Reports

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

(2012) Maria K. Y. Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering Empty Space between Si Nanoparticles for Lithium-Ion Battery Anodes

(2012) Hui Wu et al.   NANO LETTERS

Stable cycling of double-walled silicon nanotube battery anodes through solid–electrolyte interphase control

(2012) Hui Wu et al.   Nature Nanotechnology

A Highly Reversible Nano-Si Anode Enabled by Mechanical Confinement in an Electrochemically Activated LixTi4Ni4Si7Matrix

(2012) Seoung-Bum Son et al.   Advanced Energy Materials

Micro-sized Si-C Composite with Interconnected Nanoscale Building Blocks as High-Performance Anodes for Practical Application in Lithium-Ion Batteries

(2012) Ran Yi et al.   Advanced Energy Materials

Strain Anisotropies and Self-Limiting Capacities in Single-Crystalline 3D Silicon Microstructures: Models for High Energy Density Lithium-Ion Battery Anodes

(2011) Jason L. Goldman et al.   ADVANCED FUNCTIONAL MATERIALS

Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon

(2011) Sung Chul Jung et al.   ELECTROCHIMICA ACTA

Dynamical Aspects of Lithiation of a Nanosized Silicon Cluster

(2011) Yasuharu Okamoto   Journal of Physical Chemistry C

Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

(2011) Qianfan Zhang et al.   Journal of Physical Chemistry C

Structure and Properties of Li−Si Alloys: A First-Principles Study

(2011) Hyunwoo Kim et al.   Journal of Physical Chemistry C

A Comparative First-Principles Study of the Structure, Energetics, and Properties of Li–M (M = Si, Ge, Sn) Alloys

(2011) Chia-Yun Chou et al.   Journal of Physical Chemistry C

Materials Challenges Facing Electrical Energy Storage

(2011) M. Stanley Whittingham   MRS BULLETIN

The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study

(2011) Priya Johari et al.   NANO LETTERS

First-Principles Study of Silicon Nanowire Approaching the Bulk Limit

(2011) Man-Fai Ng et al.   NANO LETTERS

Lithium-Assisted Plastic Deformation of Silicon Electrodes in Lithium-Ion Batteries: A First-Principles Theoretical Study

(2011) Kejie Zhao et al.   NANO LETTERS

Anisotropic Swelling and Fracture of Silicon Nanowires during Lithiation

(2011) Xiao Hua Liu et al.   NANO LETTERS

Anomalous Shape Changes of Silicon Nanopillars by Electrochemical Lithiation

(2011) Seok Woo Lee et al.   NANO LETTERS

Interconnected Silicon Hollow Nanospheres for Lithium-Ion Battery Anodes with Long Cycle Life

(2011) Yan Yao et al.   NANO LETTERS

Electrospun Core–Shell Fibers for Robust Silicon Nanoparticle-Based Lithium Ion Battery Anodes

(2011) Tae Hoon Hwang et al.   NANO LETTERS

Light-Weight Free-Standing Carbon Nanotube-Silicon Films for Anodes of Lithium Ion Batteries

(2010) Li-Feng Cui et al.   ACS Nano

First principles studies of silicon as a negative electrode material for lithium-ion batteries

(2010) V. L. Chevrier et al.   CANADIAN JOURNAL OF PHYSICS

First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations

(2010) V.L. Chevrier et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Elastic softening of amorphous and crystalline Li–Si Phases with increasing Li concentration: A first-principles study

(2010) V.B. Shenoy et al.   JOURNAL OF POWER SOURCES

In situ measurements of stress evolution in silicon thin films during electrochemical lithiation and delithiation

(2010) Vijay A. Sethuraman et al.   JOURNAL OF POWER SOURCES

Deformations in Si−Li Anodes Upon Electrochemical Alloying in Nano-Confined Space

(2010) Benjamin Hertzberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pair Distribution Function Analysis and Solid State NMR Studies of Silicon Electrodes for Lithium Ion Batteries: Understanding the (De)lithiation Mechanisms

(2010) Baris Key et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Studies of Disordered Lithiated Silicon

(2010) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Lithium Insertion In Silicon Nanowires: An abInitio Study

(2010) Qianfan Zhang et al.   NANO LETTERS

Controlling Diffusion of Lithium in Silicon Nanostructures

(2010) Tzu-Liang Chan et al.   NANO LETTERS

Real Space Mapping of Li-Ion Transport in Amorphous Si Anodes with Nanometer Resolution

(2010) Nina Balke et al.   NANO LETTERS

Quantum confinement, core level shifts, and dopant segregation in P-dopedSi⟨110⟩nanowires

(2010) Jiaxin Han et al.   PHYSICAL REVIEW B

Atomistic modeling of electron-phonon coupling and transport properties inn-type [110] silicon nanowires

(2010) Wenxing Zhang et al.   PHYSICAL REVIEW B

First-Principles Study of Confinement Effects on the Raman Spectra of Si Nanocrystals

(2010) K. H. Khoo et al.   PHYSICAL REVIEW LETTERS

First-Principle Calculation-Assisted Structural Study on the Nanoscale Phase Transition of Si for Li-Ion Secondary Batteries

(2009) Yong-Mook Kang et al.   INORGANIC CHEMISTRY

Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries

(2009) Baris Key et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Model of Amorphous Silicon Lithiation

(2009) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Li-ion diffusion in amorphous Si films prepared by RF magnetron sputtering: A comparison of using liquid and polymer electrolytes

(2009) J. Xie et al.   MATERIALS CHEMISTRY AND PHYSICS

Facet-Dependent Electronic Properties of Hexagonal Silicon Nanowires under Progressive Hydroxylation and Surface Reconstruction

(2009) Xiaodan Xu et al.   NANO LETTERS

Charge Separation via Strain in Silicon Nanowires

(2009) Zhigang Wu et al.   NANO LETTERS

Carbon−Silicon Core−Shell Nanowires as High Capacity Electrode for Lithium Ion Batteries

(2009) Li-Feng Cui et al.   NANO LETTERS

Silicon Nanotube Battery Anodes

(2009) Mi-Hee Park et al.   NANO LETTERS

Vacancies and B doping in Si nanocrystals

(2009) Jae-Hyeon Eom et al.   SOLID STATE COMMUNICATIONS

Three-Dimensional Porous Silicon Particles for Use in High-Performance Lithium Secondary Batteries

(2008) Hyunjung Kim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Geometric and electronic studies of Li15Si4 for silicon anode

(2008) Yu Hong Xu et al.   ELECTROCHIMICA ACTA

Silicon Nanowire Radial p−n Junction Solar Cells

(2008) Erik C. Garnett et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Confinement and Surface Effects in B and P Doping of Silicon Nanowires

(2008) C. R. Leao et al.   NANO LETTERS

Crystalline-Amorphous Core−Shell Silicon Nanowires for High Capacity and High Current Battery Electrodes

(2008) Li-Feng Cui et al.   NANO LETTERS

Electronic structure of LiSi

(2007) Yoshiyuki Kubota et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Size Limits on Doping Phosphorus into Silicon Nanocrystals

(2007) T.-L. Chan et al.   NANO LETTERS