Results 111 to 120 of about 8,521,646 (245)

Phonon‐Driven Tetrahedral Tilts Enable Ultralow Bulk Thermal Expansion and Interstitial Oxide‐Ion Migration in Phenacite Solid Electrolytes

Advanced Science, EarlyView.
This work demonstrates a design paradigm of phonon‐driven negative‐thermal‐expansion (NTE) flexible framework that exploits the intrinsic lattice flexibility of NTE frameworks to simultaneously suppress thermal expansion and activate oxide‐ion conduction, offering a promising strategy to mitigate TEC mismatch in solid‐state ionic devices.
Xiaohui Li, Lu liang, Qilong Shi, Xiaoge Wang, Cheng Li, Sihao Deng, Lunhua He, Qiang Li, Kun Lin, Xianran Xing, Xiaojun Kuang   +10 more
wiley   +1 more source

Realistic interatomic potential for MD simulations

, 2003
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice sites ...
Metlov, L.S., Eremeichenkova, Yu.V., Morozov, A.F.   +2 more
core   +1 more source

Modeling of Matter Condensation in Nanovessel Using Interatomic Potential [PDF]

Журнал нано- та електронної фізики, 2014
Direct kinetic modeling of matter particles motion using pair atomic interaction potential is carried out. As the concrete potentials, Morse and Lennard-Jones potentials were used.
A.A. Gaisha, M.V. Ushkats
doaj  

Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling

Advanced Science, EarlyView.
An “Interface Reactor” strategy boosts simulation stability by 2–3 orders of magnitude, enabling stable 100 ns molecular dynamics of electrode‐electrolyte interfaces. Distinct SEI formation mechanisms are revealed: mixed co‐formation in carbonates versus surface‐energy‐controlled NaF crystallization in ethers. Metadynamics simulations further elucidate
Zhoulin Liu, Ziliang Wang, Zherui Chen, Jianchun Sha, Fengzijun Pan, Pingyang Zhang, Yinghe Zhang   +6 more
wiley   +1 more source

A Machine Learning Potential Model for Simulating Dynamic Mechanical Response of Pb-Sn Alloy

Gaoya wuli xuebao
Lead is a low-melting-point metal with a complex temperature-pressure phase diagram. Alloying with tin further reduces its melting temperature, making lead-tin alloys an important model material for studying dynamic mechanical responses and failure ...
Enze HOU, Xiaoyang WANG, Han WANG
doaj   +1 more source

Unveiling the Ultralow Thermal Conductivity of Hybrid Perovskites

Advanced Science, EarlyView.
In hybrid perovskites, thermal energy flows through lattice vibrations of the framework (48%–65%) and organic molecules (35%–52%). When the disorder introduced by organic molecules is excluded, the temperature dependence of the vibrational thermal conductivity results from the lattice framework transits from ∼T0 to ∼T−1, and the value doubles at room ...
Qinqin He, Yuli Chen, Zhigang Li, Yanguang Zhou   +3 more
wiley   +1 more source

Single–Atom Iron Sites Enable Enhanced Arsenic Removal From Water Through Synergistic Adsorption–Oxidation

Advanced Science, EarlyView.
Single–atom iron anchored on nitrogen–doped porous biochar exhibited ultra–efficient performance, exceptional environmental resilience, and integrated adsorption–oxidation functionality. The multifunctional architecture of the support and the unparalleled reactivity of single–atom iron underpinned the cooperative adsorption and oxidation of As(III ...
Tao Sun, Chao Wang, Shihang Wu, Xiaojia Zhou, Penggang Pei, Huijuan Yu, Yun Zhang, Qingqing Huang, Yuebing Sun   +8 more
wiley   +1 more source

LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Machine Learning: Science and Technology
Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates.
Joshua A Vita, Amit Samanta, Fei Zhou, Vincenzo Lordi   +3 more
doaj   +1 more source

The Highly Accurate Interatomic Potential of CsPbBr₃ Perovskite with Temperature Dependence on the Structure and Thermal Properties. [PDF]

Materials (Basel), 2023
You Q, Gu S, Gou X.
europepmc   +1 more source

Tunable p–p Interactions Along Linear Chains Control Metavalent Bonding in Chalcogenide Heterostructures

Advanced Science, EarlyView.
Substitution of Sr at the Pb site within an atomic plane of PbTe perturbs the p–p hopping network. Since Sr does not support the p–p interaction key to metavalent bonding along (‐Pb‐Te‐) chains, long‐range electronic charge transfer in response to displacement of Pb is stalked at the Sr site.
Sakshi Verma, Kanishka Biswas, Umesh V. Waghmare, C. N. R. Rao   +3 more
wiley   +1 more source