4.7 Article

Lattice Structures, Electronic Properties and Lithium-ion Transport Dynamics of Li10SnP2S12/Li interface

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

A first-principles investigation of interfacial properties and electronic structure of SiO2/Al interface

Wenlong Zhang et al.

Summary: The structural, adhesive and electronic properties of a SiO2/Al interface were investigated via first-principles calculations. The most stable SiO2 (0001) surface was terminated with two oxygen atoms, and the most stable SiO2/Al interface was at the hollow site with the smallest interfacial energy and largest work of adhesion. Electronic structure investigations showed polar covalent bonding at the SiO2/Al interface, attributed to the interaction between s and p orbitals of O atoms and p orbitals of Al atoms. The study provides valuable data for the design and multi-scale simulations of oxidized-SiC reinforced aluminum matrix composites.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Chemistry, Multidisciplinary

First-Principles Design of Highly Functional Sulfide Electrolyte of Li10-xSnP2S12-xClx for All Solid-State Li-Ion Battery Applications

Kyungju Nam et al.

ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2020)

Article Chemistry, Physical

Stabilizing interface between Li10SnP2S12 and Li metal by molecular layer deposition

Changhong Wang et al.

NANO ENERGY (2018)

Article Chemistry, Physical

Atomic bonding and electrical potential at metal/oxide interfaces, a first principle study

Eric Tea et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Article Chemistry, Physical

Hydrogen release at metal-oxide interfaces: A first principle study of hydrogenated Al/SiO2 interfaces

Jianqiu Huang et al.

APPLIED SURFACE SCIENCE (2017)

Article Electrochemistry

Modelling the Polymer Electrolyte/Li-Metal Interface by Molecular Dynamics simulations

Mahsa Ebadi et al.

ELECTROCHIMICA ACTA (2017)

Article Chemistry, Physical

Interface phenomena between Li anode and lithium phosphate electrolyte for Li-ion battery

K. C. Santosh et al.

JOURNAL OF POWER SOURCES (2013)

Article Chemistry, Multidisciplinary

Li10SnP2S12: An Affordable Lithium Superionic Conductor

Philipp Bron et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)

Review Chemistry, Multidisciplinary

Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces

Zhen Zhang et al.

CHEMICAL REVIEWS (2012)

Article Materials Science, Multidisciplinary

A high-throughput infrastructure for density functional theory calculations

Anubhav Jain et al.

COMPUTATIONAL MATERIALS SCIENCE (2011)

Article Materials Science, Multidisciplinary

Ab initio investigation of Al/Mo2B interfacial adhesion

H. Si Abdelkader et al.

COMPUTATIONAL MATERIALS SCIENCE (2011)

Article Chemistry, Physical

A lithium superionic conductor

Noriaki Kamaya et al.

NATURE MATERIALS (2011)

Article Chemistry, Physical

All solid-state sheet battery using lithium inorganic solid electrolyte, thio-LISICON

Taro Inada et al.

JOURNAL OF POWER SOURCES (2009)

Review Chemistry, Multidisciplinary

Ab-initio simulations of materials using VASP: Density-functional theory and beyond

Juergen Hafner

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Materials Science, Multidisciplinary

Formation of Li+ superionic crystals from the Li2S-P2S5 melt-quenched glasses

Akitoshi Hayashi et al.

JOURNAL OF MATERIALS SCIENCE (2008)

Article Materials Science, Ceramics

First-principles investigation of the atomic and electronic structures of α-Al2O3(0001)/Ni(111) interfaces

Siqi Shi et al.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2007)

Article Materials Science, Multidisciplinary

First-principles study of the tensile strength and failure of α-Al2O3(0001)/Ni(111) interfaces

Siqi Shi et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Multidisciplinary

New, highly ion-conductive crystals precipitated from Li2S-P2S5 glasses

F Mizuno et al.

ADVANCED MATERIALS (2005)

Article Materials Science, Multidisciplinary

First-principles study of polar Al/TiN(111) interfaces

LM Liu et al.

ACTA MATERIALIA (2004)

Article Chemistry, Applied

One step towards bridging the materials gap:: surface studies of TiO2 anatase

U Diebold et al.

CATALYSIS TODAY (2003)

Article Chemistry, Physical

Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC

DJ Siegel et al.

SURFACE SCIENCE (2002)

Article Chemistry, Physical

Interaction of sulfur with TiO2(110):: photoemission and density-functional studies

JA Rodriguez et al.

CHEMICAL PHYSICS LETTERS (2001)

Article Materials Science, Multidisciplinary

Stoichiometry and adhesion of Nb/Al2O3

W Zhang et al.

PHYSICAL REVIEW B (2000)