Results 131 to 140 of about 20,207 (328)

Strain field of the monovacancy in silicene: First-principles study

AIP Advances, 2016
The in-plane strain fields of single-vacancy silicene with different monovacancy (MV) concentrations, as well as the corresponding electronic band structures, are investigated by using the first-principle calculations.
Rui Li, Zhongli Liu, Wenqiang Ma, Yonggang Tan   +3 more
doaj   +1 more source

Grain Boundary Structure Ordering via Electroshock Treatment Enhances Strength‐Ductility Synergy

Advanced Science, EarlyView.
Electroshock treatment triggers atomic rearrangement, transforming disordered grain boundaries into ordered states without inducing recrystallization. This grain boundary ordering effectively relieves strain concentration and strengthens boundaries, enabling a simultaneous improvement in both strength and ductility.
Jiancheng Chen, Feng Wang, Dongsheng Qian, Huiling Wang, Jinsong Wu, Mingwang Fu, Lin Hua   +6 more
wiley   +1 more source

GW self-energy calculations for systems with huge supercells

, 2002
We present parameter-free calculations of the quasiparticle band structure of systems described by huge supercells. They are based on a pseudopotential–plane-wave method to calculate the electronic structure in the ground state.
H. C. WEISSKER, F. BECHSTEDT, J. FURTHMUELLER, CAPPELLINI, GIANCARLO   +3 more
core   +1 more source

Learning Work Function via Implicit Reasoning on Electrostatic Potential Landscapes

Advanced Science, EarlyView.
StructPot‐CLR establishes a cross‐modal contrastive learning framework that aligns the crystal structures of 2D materials with plane‐averaged electrostatic potential landscapes for physically informed work‐function prediction. The model achieves an MAE of 0.265 eV and an R2 of 0.902 on the held‐out test set while accurately preserving key morphological
Haoyu Wan, Yue Wu, Tianhao Su, Deng Pan
wiley   +1 more source

Deep neural network for phonon-assisted optical spectra of semiconductors at finite temperatures

npj Computational Materials
Simulating phonon-assisted optical spectra in semiconductors at finite temperatures presents a classic accuracy-efficiency dilemma: thermodynamic configurational sampling requires large supercells, while accurate electronic properties demand expensive ...
Shengguo Yang, Shishir Kumar Pandey, Zhanghao Zhouyin, Qiangqiang Gu   +3 more
doaj   +1 more source

Transparent Topological Meta‐Diplexer via Tightly Confined Valley Surface States

Advanced Science, EarlyView.
An optically transparent topological metasurface supporting tightly confined valley surface states enables robust and flexible wave routing in an ultrathin platform. A compact transparent meta‐diplexer with spatially and spectrally separated channels is realized, while communication experiments verify high‐fidelity signal transmission, opening new ...
Sijie Li, Ping Li, Zhihao Lan, Yin Li, Hang Wong, Menglin L.N. Chen   +5 more
wiley   +1 more source

Bandgap Simulations in Randomized 3D Photonic Crystal Supercells

Photonics
Periodic supercell lattice structures with elements of random polydispersity disorder were created to simulate the effect of randomization on photonic crystals using finite-difference time domain (FDTD) methods.
Marcus Hall, Chris E. Finlayson
doaj   +1 more source

Minimal Transport Units Govern Oxygen‐Defect Stabilization and Transport for Lightweight Solid Electrolytes

Advanced Science, EarlyView.
Lightweight borate chemistry combined with minimal transport units provides a new pathway for designing lightweight oxide‐ion solid electrolytes. ABSTRACT Solid electrolytes are central to electrochemical energy technologies, including fuel cells, sensors, catalysis, membrane separation, and electrolyser.
Xiaohui Li, Yongkang Zheng, Li Yang, Xiaoge Wang, Yuan Gou, Guanqun Cai, Jie Liu, Cheng Li, Kun Lin, Qiang Li, Mingxue Tang, Junliang Sun, Xianran Xing, Xiaojun Kuang   +13 more
wiley   +1 more source

Bidirectional Soft Catalysts for Improved Power Performance of Li‐S Batteries

Advanced Science, EarlyView.
A soft polymer‐metal catalyst is integrated into the binder to create a catalytically active microenvironment that accelerates bidirectional sulfur redox kinetics in lithium‐sulfur batteries. A model polyvinyl alcohol‐Cu catalyst enables high areal capacities at demanding current densities and stable cycling in pouch‐cell prototypes at 0.5 C, achieving
Maleesha M. Nishshanke, Petar Jovanovic, Swarit Dwivedi, Declan McNamara, Akshat Tanksale, Mahdokht Shaibani, Matthew Hill, Mainak Majumder   +7 more
wiley   +1 more source

Surface Neuronal‐Like Structuring of High‐Strength CFRP for Enhanced Electromagnetic Interference Shielding

Advanced Science, EarlyView.
This study elucidates the microstructural evolution at the material interface of Ni‐plated plain‐weave carbon fiber fabric following vacuum heat treatment at 500°C–900°C under different current densities, as well as the mechanism underlying the synergistic enhancement of electromagnetic shielding and ductility.
Wei Cheng, Ben Jia, Shuhan Xiang, Biao Chen, Yongjun Zhang, Zhuo Liu, Xiaopeng Wan, Heyuan Huang   +7 more
wiley   +1 more source