Results 141 to 150 of about 251,000 (291)

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Controlling Exsolution Dynamics in High‐Entropy Oxides for Highly Active and Selective Acetylene Semi‐Hydrogenation

Angewandte Chemie, EarlyView.
Li+‐induced lattice distortion, valence variation, and local charge redistribution in a rock salt‐structured high‐entropy oxide enable controlled metal exsolution, altering the Cu–Ni–Co exsolution sequence and delivering a surface Cu0‐enriched catalyst with exceptional activity and ethylene selectivity for acetylene semi‐hydrogenation.
Hailing Yu, Caiqi Wang, Kevin M. Siniard, Qingju Wang, Yuanpeng Zhang, J. Anibal Boscoboinik, Xiao Tong, Eliseo Perez Gomez, Shuai Yuan, Arun S. Asundi, Oliver Mueller, Murillo Longo Martins, Yongqiang Cheng, Michael Richard Koehler, De‐en Jiang, Zili Wu, Zhenzhen Yang, Sheng Dai   +17 more
wiley   +2 more sources

Autonomous AI‐Driven Design for Skin Product Formulations

Advanced Intelligent Discovery, EarlyView.
This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang, Yongrui Xiao, Chunlin Chen, Dimitrios Tsaoulidis, Kai Yang, Tao Chen   +5 more
wiley   +1 more source

A simulational study of the indirect-geometry neutron spectrometer BIFROST at the European Spallation Source, from neutron source position to detector position. [PDF]

J Appl Crystallogr, 2021
Klausz M, Kanaki K, Kittelmann T, Toft-Petersen R, Birk JO, Olsen MA, Zagyvai P, Hall-Wilton RJ.   +7 more
europepmc   +1 more source

Deep Learning Approaches for Classifying Crack States With Overload and Predicting Fatigue Parameters in a Titanium Alloy

Advanced Intelligent Systems, EarlyView.
This study proposes a deep learning approach to evaluate the fatigue crack behavior in metals under overload conditions. Using digital image correlation to capture the strain near crack tips, convolutional neural networks classify crack states as normal, overload, or recovery, and accurately predict fatigue parameters.
Seon Du Choi, Suman Timilsina, Youn Woo Shin, Yong Nam Kwon, Kee‐Sun Sohn, Ji Sik Kim   +5 more
wiley   +1 more source

Predicting Crystal Structures and Ionic Conductivities in Li3YCl6−xBrx Halide Solid Electrolytes Using a Fine‐Tuned Machine Learning Interatomic Potential

Advanced Intelligent Systems, EarlyView.
This study refines the Crystal Hamiltonian Graph Network to predict energies, structures, and lithium‐ion dynamics in halide electrolytes. By generating ordered structural models and using an iterative fine‐tuning workflow, we achieve near‐ab initio accuracy for phase stability and ionic transport predictions.
Jonas Böhm, Aurélie Champagne
wiley   +1 more source

Magnetization dynamics and proximity effects in ultrasoft composition modulated amorphous CoAlZr alloy thin films

Scientific Reports
The magnetic properties of amorphous thin films are shaped by inherent composition variations and magnetic proximity effects. Their magnetic properties can be tuned precisely with composition over a continuous range and their high resistance reduces ...
Asgeir Tryggvason, Andrew Caruana, Christy Kinane, Snorri Ingvarsson, Fridrik Magnus   +4 more
doaj   +1 more source

Proof-of-principle experiment for laser-driven cold neutron source. [PDF]

Sci Rep, 2020
Mirfayzi SR, Yogo A, Lan Z, Ishimoto T, Iwamoto A, Nagata M, Nakai M, Arikawa Y, Abe Y, Golovin D, Honoki Y, Mori T, Okamoto K, Shokita S, Neely D, Fujioka S, Mima K, Nishimura H, Kar S, Kodama R.   +19 more
europepmc   +1 more source

In-house texture measurement using a compact neutron source. [PDF]

J Appl Crystallogr, 2020
Xu P, Ikeda Y, Hakoyama T, Takamura M, Otake Y, Suzuki H.   +5 more
europepmc   +1 more source

Progress towards Operation of a Deuterium Cold Neutron Source at the NCNR. [PDF]

IOP Conf Ser Mater Sci Eng, 2020
Jurns J, Middleton M, Williams R.
europepmc   +1 more source