First-principles calculations for point defects in solids
Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …
decisive impact on their performance in applications. First-principles calculations have …
Theoretical chemistry of gold
P Pyykkö - Angewandte Chemie International Edition, 2004 - Wiley Online Library
Theoretical Chemistry of Gold - Pyykkö - 2004 - Angewandte Chemie International Edition - Wiley
Online Library Skip to Article Content Skip to Article Information Wiley Online Library Wiley …
Online Library Skip to Article Content Skip to Article Information Wiley Online Library Wiley …
Sulfur–carbon electrode with PEO‐LiFSI‐PVDF composite coating for high‐rate and long‐life lithium–sulfur batteries
To address the problem of the serious capacity fading in lithium–sulfur batteries, a multi‐
functional PEO (polyethylene oxide)/LiFSI (lithium bis (fluorosulfonyl) imide)/PVDF …
functional PEO (polyethylene oxide)/LiFSI (lithium bis (fluorosulfonyl) imide)/PVDF …
Unconventional Mn vacancies in Mn–Fe Prussian blue analogs: suppressing Jahn-Teller distortion for ultrastable sodium storage
Summary Mn–Fe Prussian blue analogs (PBAs) cathode materials suffer from poor cycling
reversibility and capacity retention during phase transition from cubic to tetragonal phase …
reversibility and capacity retention during phase transition from cubic to tetragonal phase …
Chemical environment and magnetic moment effects on point defect formations in CoCrNi-based concentrated solid-solution alloys
H Guan, S Huang, J Ding, F Tian, Q Xu, J Zhao - Acta Materialia, 2020 - Elsevier
Atomic investigation of point defects is the basis for exploring the mechanisms underlying
the macro performance of materials under irradiation. Owing to the complex local disordered …
the macro performance of materials under irradiation. Owing to the complex local disordered …
Total hydrogenation of hydroxymethylfurfural via hydrothermally stable Ni catalysts and the mechanistic study
F Zhong, X Ge, W Sun, W Du, K Sang, C Yao… - Chemical Engineering …, 2023 - Elsevier
Total hydrogenation of hydroxymethylfurfural (HMF)(including hydrogenation of both furan
ring and carbonyl group) produces 2, 5-bis-(hydroxymethyl) tetrahydrofuran (BHTF), which …
ring and carbonyl group) produces 2, 5-bis-(hydroxymethyl) tetrahydrofuran (BHTF), which …
3D lattice distortions and defect structures in ion-implanted nano-crystals
Abstract Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By
manipulating a tightly focussed beam of energetic ions, often gallium (Ga+), FIB can sculpt …
manipulating a tightly focussed beam of energetic ions, often gallium (Ga+), FIB can sculpt …
Formation of superabundant vacancies in M–H alloys and some of its consequences: a review
Y Fukai - Journal of Alloys and Compounds, 2003 - Elsevier
Superabundant vacancies (SAVs) are the vacancies of M atoms formed in M–H alloys, of
concentrations as large as≲ 30 at.%. After presenting some results of SAV formation as …
concentrations as large as≲ 30 at.%. After presenting some results of SAV formation as …
Defect energy calculations of nickel, copper and aluminium (and their alloys): molecular dynamics approach
Stacking faults are defined as regions present in the crystal where the normal sequence of
stacking is disturbed. This takes place around a localized area. These defects come under …
stacking is disturbed. This takes place around a localized area. These defects come under …
Calculating the vacancy formation energy in metals: Pt, Pd, and Mo
TR Mattsson, AE Mattsson - Physical Review B, 2002 - APS
The predictive power of first-principles calculations of vacancy formation energies in metals
(Pt, Pd, Mo) is improved by adding a correction for the intrinsic surface error in current …
(Pt, Pd, Mo) is improved by adding a correction for the intrinsic surface error in current …