Results 101 to 110 of about 8,521,646 (245)

Machine-learning interatomic potential for temperature-dependent properties of Nb

Journal of Materials Research and Technology
Nb 2 AlC, a 211-type MAX phase, has attracted attention as a potential bond coat (BC) material for thermal barrier coating (TBC) systems. A BC must buffer the thermal expansion mismatch between the ceramic topcoat and the metallic substrate, making its ...
Hayoung Son, Hyokyeong Kim, Jungdo Park, Seungtaek Lee, Jiwoong Kim   +4 more
doaj   +1 more source

Dataset for MoTaNbTi quaternary interatomic potential

The DFT calculated energy, force, and stress dataset used for training MoTaNbTi high entropy alloy interatomic potential.
Hui Zheng (7043111)
core   +1 more source

Nanoscale Optical Inhomogeneities From Compositional Segregation Within Individual GaN‐on‐Si Quantum Wells

Advanced Science, EarlyView.
This work visualizes local variations in luminescence and relates them to nanoscale chemical inhomogeneities in single InxGa1−xN quantum wells. We demonstrate that the elemental segregation is only inherent to quantum wells with high indium content. Density functional theory shows this to be the result of strain‐induced phase stabilization, explaining ...
Jing‐Yang Chung, Tara P. Mishra, Zackaria Mahfoud, Thomas E. Gage, Jianguo Wen, Katherine P. Rice, Isabelle Martin, Li Zhang, Govindo J. Syaranamual, Stephen J. Pennycook, Silvija Gradečak, Pieremanuele Canepa, Michel Bosman   +12 more
wiley   +1 more source

An interatomic potential for mercury dimer

, 2001
The potential energy curve of the ground electronic state of the Hg dimer has been calculated using the CCSD(T) procedure and relativistic effective core potentials.
J. Karl Johnson (1519432), Lindsey Munro (23981826), Kenneth D. Jordan (1272075)   +2 more
core   +2 more sources

Interatomic potential and structure of liquid metals

, 1992
Bu tezin, veri tabanı üzerinden yayınlanma izni bulunmamaktadır. Yayınlanma izni olmayan tezlerin basılı kopyalarına Üniversite kütüphaneniz aracılığıyla (TÜBESS üzerinden) erişebilirsiniz.DoktoraÖZET ATOMLARARASI POTANSİYELLER VE SIVI METALLERİN YAPISI ...
Dalgıç, Serap
core   +1 more source

A Generative Neuro‐Symbolic AI for Protein Sequence Design

Advanced Science, EarlyView.
We introduce EffieDes, a neuro‐symbolic framework coupling deep learning‐based fitness landscape parameterization with exact automated reasoning. Unlike greedy sampling, EffieDes identifies sequences that globally optimize fitness while satisfying intricate design constraints.
Marianne Defresne, Delphine Dessaux, Samuel Buchet, Lucie Barthe, Liza Ammar‐Khodja, Bessam Azizi, Valentin Durante, Gianluca Cioci, Simon de Givry, Alain Roussel, Luis F. Garcia‐Alles, Thomas Schiex, Sophie Barbe   +12 more
wiley   +1 more source

Empirical Interatomic Potential for Si-H Interactions

, 1993
An empirical TersofF-type interatomic potential has been developed for describing Si-H interactions. The potential gives a reasonable fit to bond lengths, angles and energetics of silicon hydride molecules and hydrogen-terminated silicon surfaces.
M.V. Ramana Murty, Harry A. Atwater, Thomas J. Watson   +2 more
core   +1 more source

Stabilized Cubic GeTe With Matched Grain‐Boundary Networks and Band Convergence for High‐Performance Dual‐Mode Thermoelectric Devices

Advanced Science, EarlyView.
I‐doping stabilizes the cubic phase of GeTe and generates “electron‐transparent, phonon‐blocking” grain boundary networks while inducing valence‐band convergence. This synergistic structural‐electronic design enables effective electron‐phonon decoupling, achieving an exceptional average zTave of ∼1.62, a peak zT of ∼2.2, and enhanced mechanical ...
Xiaobo Tan, Xuri Rao, Huangshui Ma, Jiaxing Luo, Fan Feng, Zijian Lin, Ruiheng Li, Maoji Tian, Siqi Huo, Min Hong, Ran Ang   +10 more
wiley   +1 more source

Finite‐temperature properties of NbO2 from a deep‐learning interatomic potential

Materials Genome Engineering Advances
Using first‐principles‐based machine‐learning potential, molecular dynamics (MD) simulations are performed to investigate the micro‐mechanism in phase transition of NbO2. Treating the DFT results of the low‐ and intermediate‐temperature phases of NbO2 as
Xinhang Li, Yongqiang Wang, Tianyu Jiao, Zhaoxin Liu, Chuanle Yang, Ri He, Liang Si   +6 more
doaj   +1 more source

Development and Applications of a Magnetism‐Aware General‐Purpose Atomic Cluster Expansion Potential for the Fe‐O‐H Ternary System

Advanced Science, EarlyView.
Hydrogen‐driven iron oxide reduction, water‐iron corrosion, and hydrogen embrittlement of metallic iron share the same Fe‐O‐H chemistry. A general‐purpose Atomic Cluster Expansion potential covers this chemistry across the full concentration range with explicit Ising‐like treatment of magnetism.
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer, Dierk Raabe, Matous Mrovec, Ralf Drautz   +5 more
wiley   +1 more source