Results 51 to 60 of about 162,380 (268)

Foundational Machine‐Learning Interatomic Potential for Simulating Chemically Complex Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
We apply a foundational machine‐learning interatomic potential based on the graph atomic cluster expansion (GRACE) to simulate the commercial Ni‐based single‐crystal superalloy CMSX‐4. Hybrid Monte‐Carlo/molecular dynamics sampling resolves short‐range order in the γ phase and L12 sublattice occupancies in the γ’ phase and connects them to stacking ...
Aditya Vishwakarma, Sarath Menon, Fritz Körmann, Thomas Hammerschmidt, Ralf Drautz   +4 more
wiley   +1 more source

A multi-scale Monte Carlo method for electrolytes

New Journal of Physics, 2015
Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBCs). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of which are ...
Yihao Liang, Zhenli Xu, Xiangjun Xing
doaj   +1 more source

Robust Electrocaloric Performance Enabled by Highly‐Polar Frustrated Nanodomains in NaNbO3‐Based Ferrodistortive Relaxor

Advanced Functional Materials, EarlyView.
P4bm framework in NaNbO3‐Ba(Ti, Hf)O3 ferrodistortive relaxor entails short‐range and highly‐polar ferrodistortive orders. The abundant highly‐polar orders facilitate to increase entropy change, and robust octahedral oxygen tilt enables to impede thermal perturbations.
Feng Li, Changshun Dai, He Qi, Jiecheng Liu, Xiaoming Shi, Heng Zhou, Qiong Yang, Mingsheng Long, Lei Shan, Chunchang Wang, Jianli Wang, Zhenxiang Cheng   +11 more
wiley   +1 more source

From Geometry to Function: Programmable Mechanical Response in 3D‐Printed Adipose‐Inspired Soft Metamaterials

Advanced Functional Materials, EarlyView.
Geometry‐driven design of soft cellular metamaterials is systematically investigated by combining experiments, finite element modeling, and statistical prediction. The study quantifies how unit cell geometry and material properties govern stiffness, instability, densification, and energy absorption.
Alice Berardo, Gianmarco Dolino, Damiano Coato, Paolo Gargiulo, Emanuele Luigi Carniel   +4 more
wiley   +1 more source

Optimized monte carlo methods [PDF]

, 2008
I discuss optimized data analysis and Monte Carlo methods. Reweighting methods are discussed through examples, like Lee-Yang zeroes in the Ising model and the absence of deconfinement in QCD. I discuss reweighted data analysis and multi-hystogramming. I introduce Simulated Tempering, and as an example its application to the Random Field Ising Model.
openaire   +2 more sources

Programmable 2D Magnetic Clusterphenes With High Curie Temperature and Strong Magnetic Anisotropy via Cluster Assembly and Ligand Synergy

Advanced Functional Materials, EarlyView.
Programmable 2D magnetic clusterphenes are realized through a ligand‐mediated cluster‐assembly strategy. Direct linking of magnetic superatomic clusters enhances electron delocalization and symmetry breaking, enabling the concurrent strengthening of magnetic exchange interactions and spin–orbit coupling.
Junxiang Fu, Zhuohang Fang, Haidi Wang, Ye Yang, Weiduo Zhu, Weiwei Chen, Yu Zhang, Haixiao Xiao, Zhao Chen, Hongyan Lv, Xiaofeng Liu, Xiangyang Li, Xiao Cheng Zeng, Zhongjun Li   +13 more
wiley   +1 more source

Impact of Disorder on Microscopic Superconducting and Normal‐State Responses in a Kagome Metal

Advanced Functional Materials, EarlyView.
Using depth‐resolved, field‐ and pressure‐dependent μSR$\umu{\rm SR}$ measurements, we show that disorder in Ta‐doped KV3Sb5 drives a crossover from nodal to nodeless superconductivity while strongly modifying the normal‐state magnetic response. Our results reveal that disorder affects superconductivity and magnetism in fundamentally different ways ...
J. N. Graham, S. S. Islam, G. Janka, A. Doll, P. Král, O. Gerguri, J. A. Krieger, T. J. Hicken, X. Xu, X. Yan, H. Qin, Z. Salman, A. Suter, T. Prokscha, R. Thomale, H. Luetkens, R. Khasanov, J.‐X. Yin, Z. Guguchia   +18 more
wiley   +1 more source

Monte Carlo and kinetic Monte Carlo methods

, 2009
This article reviews the basic computational techniques for carrying out multi-scale simulations using statistical methods, with the focus on simulations of epitaxial growth. First, the statistical-physics background behind Monte Carlo simulations is briefly described.
openaire   +2 more sources

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 more
wiley   +1 more source

Fast Simulation Study of Muon Absorption Radiography Based on Energy Loss Calculation

Yuanzineng kexue jishu, 2022
Using natural cosmic ray muon as radiation source, muon absorption radiography can realize nondestructive detection of large-scale geological objects. Simulation analysis is an important step in the application of muon absorption radiography.
DING Wenwan;LIU Yuanyuan;WANG Li;SU Ning;CHENG Jianping;HAN Jianwu;ZHEN Gang
doaj