Results 91 to 100 of about 8,521,646 (245)

Beyond the Embedded Atom Interatomic Potential

, 1988
We briefly discuss some of the advantages and limitations of using embedded atom interatomic potentials for simulating the static configuration and dynamics of lattice defects.
R. Pasianot, Eduardo J. Savino
core   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

GPUMD 4.0: A high‐performance molecular dynamics package for versatile materials simulations with machine‐learned potentials

Materials Genome Engineering Advances
This paper provides a comprehensive overview of the latest stable release of the graphics processing units molecular dynamics (GPUMD) package, GPUMD 4.0. We begin with a brief review of its development history, starting from the initial version.
Ke Xu, Hekai Bu, Shuning Pan, Eric Lindgren, Yongchao Wu, Yong Wang, Jiahui Liu, Keke Song, Bin Xu, Yifan Li, Tobias Hainer, Lucas Svensson, Julia Wiktor, Rui Zhao, Hongfu Huang, Cheng Qian, Shuo Zhang, Zezhu Zeng, Bohan Zhang, Benrui Tang, Yang Xiao, Zihan Yan, Jiuyang Shi, Zhixin Liang, Junjie Wang, Ting Liang, Shuo Cao, Yanzhou Wang, Penghua Ying, Nan Xu, Chengbing Chen, Yuwen Zhang, Zherui Chen, Xin Wu, Wenwu Jiang, Esme Berger, Yanlong Li, Shunda Chen, Alexander J. Gabourie, Haikuan Dong, Shiyun Xiong, Ning Wei, Yue Chen, Jianbin Xu, Feng Ding, Zhimei Sun, Tapio Ala‐Nissila, Ari Harju, Jincheng Zheng, Pengfei Guan, Paul Erhart, Jian Sun, Wengen Ouyang, Yanjing Su, Zheyong Fan   +54 more
doaj   +1 more source

Multiferroic‐Centric Materials and Systems Engineering for Battery Applications: An Insight Into Mechanisms, Strategies, and Characterizations

Advanced Science, EarlyView.
Multiferroic order parameters – polarization, magnetization, and ferroelastic strain – are positioned as dynamic design variables for batteries. Their mechanistic roles, practical tuning through fabrication and external fields, and ferroic‐resolved characterization routes are unified into a closed‐loop framework, revealing how coupled ferroic responses
Jiaqi Su, Yanda Zhu, Hao Peng, Manman Li, Xuzihan Zhang, Meixiao Wu, Siyuan Zhang, Yuhan Zeng, Jiwen Liao, Ming Luo, Hetaishan Huang, Yutong Wang, Sean Li, Wenxian Li   +13 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

High-quality interatomic potential for Li+ cente ·He

, 2001
CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+ . He, from which spectroscopic parameters are, derived.
Jerome Lozeille (16089428), Lozeille, Jerôme, John N. Murrell, John N Murrell (16060874), Edmond P F Lee (16085225), Soldan, Pavel, Pavel Soldán, Jérôme Lozeille, Pavel Soldan (16085222), Timothy G. Wright, Timothy G Wright (16085228), Murrell, John N., Lee, Edmond P. F., Edmond P.F. Lee, Wright, Timothy G.   +14 more
core   +1 more source

Ultra‐Radiostable Covalent Conformationally Interlocked Networks Enabling a Universal Radiometal‐Labeling Platform for Cancer Radioembolization

Advanced Science, EarlyView.
Conjugated poly(imide dioxime)‐based microspheres establish a radiometal coordination‐driven conformational interlocked network with ultra‐high radiostability. This platform enables low‐temperature, multi‐radionuclide labeling for SPECT/PET/MRI imaging and radionuclide therapy. Mechanistic insights from EXAFS and DFT reveal enhanced stability, while in
Xiao Xu, Zhenwen Zhao, Yangjie Wang, Zhigang Liu, Zhijie Liu, Xiaoling Li, Zhichen Mao, Lu Xu, Gan Lin, Gang Liu, Hongjuan Ma   +10 more
wiley   +1 more source

PbTiO3 Second-Principles Interatomic potential

Files related to the second-principles interatomic potential of PbTiO3. The related paper is not published yet, only the validation passeport is available here at this stage.
Ghosez, Philippe, Bastogne, Louis
core   +1 more source

Halide Perovskite: A Rich Source of Thermal Insulator

Advanced Science, EarlyView.
Halide perovskites exhibit ultralow thermal conductivity driven by intrinsic lattice softness and strong anharmonicity, falling below conventional defect‐engineering limits. Weak metavalent bonding, A‐site rattling, and dynamic octahedral tilting drive phonon scattering to the Ioffe–Regel limit, where wave‐like tunneling replaces particle‐like ...
Haolin Ye, Bangzhi Ge, Yuan Yu, Chongjian Zhou   +3 more
wiley   +1 more source

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

Machine Learning: Science and Technology
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces.
Bowen Han, Yongqiang Cheng
doaj   +1 more source