Results 121 to 130 of about 8,521,646 (245)

Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties. [PDF]

Materials (Basel), 2023
Risal S, Singh N, Duff AI, Yao Y, Sun L, Risal S, Zhu W.   +6 more
europepmc   +1 more source

AN INTERATOMIC POTENTIAL FOR FULLERENES FROM THEIR VIBRATIONAL-SPECTRUM

, 1993
The vibrational analysis of sp2-bonded carbon clusters with different nearest-neighbour interatomic distances, (2 in C60, 8 in C70), performed in the framework of the bond-charge model, leads to the determination of an exponential form for the short ...
G. BENEDEK, S. SANGUINETTI, G. ONIDA, M. RIGHETTI   +3 more
core   +1 more source

Trace Li Pre‐Doping of Activated Carbon Cathode Enabling Accelerated Li‐Ion Transport for High‐Power Lithium‐Ion Capacitors

Advanced Science, EarlyView.
Trace‐level Li pre‐doping on activated carbon cathodes is demonstrated to significantly enhance Li‐ion transport and high‐rate performance in lithium‐ion capacitors. An ultrathin Li2CO3 interfacial layer, formed through controlled thermal conversion, facilitates rapid ion transport without pore blockage.
Kyungmin Do, Jihyeon Ryu, Dong Gyun Im, Seong‐Yong Kim, Tae‐Hyun Kwon, Byeong Guk Kim, Seojin Jeon, Woosun Jang, Myoung Joon Hwang, Ki‐Hun Nam, Seung Yol Jeong, Ick‐Jun Kim, Seungwook Eom, Jaeik Hyun, Sunhye Yang   +14 more
wiley   +1 more source

Atomistic insights into adhesion characteristics of tungsten on titanium nitride using steered molecular dynamics with machine learning interatomic potential. [PDF]

Sci Rep, 2023
Cho E, Son WJ, Cho E, Jang I, Kim DS, Min K.   +5 more
europepmc   +1 more source

A 'magnetic' interatomic potential for molecular dynamics simulations

yWe develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic a-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the ...
Dudarev, S. L., Derlet, P. M.
core   +1 more source

6.1% Volumetric Negative Thermal Expansion Induced by the Reversible Reconstructive Phase Transition in Pb‐Free Bi1−xLnxCoO3 (Ln: Lanthanoid)

Advanced Science, EarlyView.
Perovskite‐type oxide lanthanoid‐substituted BiCoO3 exhibits a reversible negative thermal expansion (NTE) originated from the coordination change from the CoO5 pyramid to the CoO6 octahedron due to melting of the dxy orbital ordering in the d6 electron configuration, and the 6.1% volume shrinkage in Bi0.82Nd0.18CoO3 is the largest ever observed in the
Yuki Sakai, Kazuki Takahashi, Shogo Wakazaki, Takumi Nishikubo, Jun Miyake, Takehiro Koike, Teppei Nagase, Takafumi Yamamoto, Kano Hatayama, Masaichiro Mizumaki, Masaki Azuma   +10 more
wiley   +1 more source

Universal machine learning potentials under pressure

JPhys Materials
Universal machine learning interatomic potentials (uMLIPs) represent arguably the most successful application of machine learning to materials science, demonstrating remarkable performance across diverse applications.
Antoine Loew, Jonathan Schmidt, Silvana Botti, Miguel A L Marques   +3 more
doaj   +1 more source

Orientation‐Engineered Insulator‐Metal Transition in Vanadium Dioxide

Advanced Science, EarlyView.
Crystallographic orientation engineering in VO2/TiO2 heterostructures enables tunable insulator‐metal transitions. The high‐Miller‐index (102) orientation breaks in‐plane mirror symmetry, inducing anisotropic transport, while its inclined oxygen channels accelerate protonation kinetics.
Xuanchi Zhou, Xiaohui Yao, Wentian Lu, Chunwei Yao, Xiaomei Qiao   +4 more
wiley   +1 more source

AtomProNet: data flow to and from machine learning interatomic potentials in materials science

Machine Learning: Science and Technology
As the atomistic simulations of materials science move from traditional potentials to machine learning interatomic potential (MLIP), the field is entering the second phase, focused on discovering and explaining new material phenomena.
Musanna Galib, Mewael Isiet, Mauricio Ponga   +2 more
doaj   +1 more source

Molecular Dynamics Simulations of PtTi High-Temperature Shape Memory Alloys Based on a Modified Embedded-Atom Method Interatomic Potential. [PDF]

Materials (Basel), 2022
Lee JS, Chun YB, Ko WS.
europepmc   +1 more source