Výsledky vyhledávání - "First-principles calculation"

Comprehensive enhancement of mechanical strength, thermal conductivity, and oxidation resistance of W/Cu diffusion bonding joint via heterogeneous interface configuration theoretical design

Autoři: Zida Wang Jinghao Xu Qi Wu a další

Zdroj: Journal of Materials Research and Technology, Vol 37, Iss, Pp 2661-2675 (2025)

Témata: First-principles calculation, Diffusion energy barrier, Mining engineering. Metallurgy, Thermal conductivity, Oxidation resistance, TN1-997, Heterogeneous interface, Mechanical strength

Přístupová URL adresa: https://doaj.org/article/85bfec6383074093bfc872c2f84cd7e4

First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications

Autoři: Md. Masum Rabbi

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-22 (2025)

Témata: First-principles calculation, Mechanical properties, Optoelectronic properties, Thermal properties, Contact electrode, Energy applications, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/30d5c11d27434e26b0e7ca7c022de75b

Effects of doping atoms (X= Dy, Sc, La, Ce) on the generalized stacking-fault of Al–Mg–Si alloys

Autoři: Z. Zhang Z.P. Ren C.C. Hu a další

Zdroj: Journal of Materials Research and Technology, Vol 39, Iss , Pp 1670-1678 (2025)

Témata: Aluminum alloy, Element doping, Stacking fault, First-principles calculation, Electronic properties, Mining engineering. Metallurgy, TN1-997

Popis souboru: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S223878542502410X; https://doaj.org/toc/2238-7854

Přístupová URL adresa: https://doaj.org/article/03f541a5fcf846dda7b64f059997bdfb

Rare earth alloying in Cu enhances the C/Cu interfacial wettability for long-lasting copper-based electrical contacts

Autoři: Bingtian Li Zhenjie Guan Yang Li a další

Zdroj: Journal of Materials Research and Technology, Vol 35, Iss, Pp 911-920 (2025)

Témata: Arc erosion behavior, First-principles calculation, Electronic structure, Mining engineering. Metallurgy, Wettability, TN1-997, C/Cu electrical contacts

Přístupová URL adresa: https://doaj.org/article/2f7e4b0bc15d4d9f86fb09c2b70766b0

First-principles based data-driven strain engineering for ferroelectrics via active machine learning: A nonlinear piezoelectric constitutive equation

Autoři: Susumu MINAMI Yasuaki MARUYAMA Yoshimasa ABE a další

Zdroj: Nihon Kikai Gakkai ronbunshu, Vol 91, Iss 941, Pp 24-00184-24-00184 (2025)

Témata: first-principles calculation, high-throughput computing, Engineering machinery, tools, and implements, machine learning, ferroelectrics, TJ1-1570, Mechanical engineering and machinery, TA213-215, strain engineeering, piezoelectric properties

Přístupová URL adresa: https://doaj.org/article/3a677f7bdcd34cf09b4a85976d64a2e3

Flat-band based high-temperature ferromagnetic semiconducting state in the graphitic C4N3 monolayer

Autoři: Chaoyu He Yujie Liao Tao Ouyang a další

Zdroj: Fundam Res
Fundamental Research, Vol 5, Iss 1, Pp 138-144 (2025)

Témata: First-principles calculation, Q1-390, Science (General), Isolated flat-band, Ferromagnetic semiconductor, Graphitic C4N3, Tight-binding model, Two-dimensional multiferroic, Article

Přístupová URL adresa: https://pubmed.ncbi.nlm.nih.gov/40166105
https://doaj.org/article/3e1b7f4435bc48d782ea2d811c02ffc1

Modification of Inclusion in High-Strength Steel Treated with Rare Earth

Autoři: Qian Meng Yi Wang Xiangyu Xu a další

Zdroj: Journal of Materials Research and Technology, Vol 36, Iss, Pp 470-480 (2025)

Témata: First-principles calculation, Mining engineering. Metallurgy, Inclusions, Rare earth treatment, Thermodynamic calculation, TN1-997, High-strength steel

Přístupová URL adresa: https://doaj.org/article/7dc906dc7b97462cb950be615c29abf9

Revealing the heterogeneous nucleation mechanism of Mg17Al12 on impurity Mg2Si particles in commercial AZ31 alloy

Autoři: Liling Mo Hengbin Liao Linbo Chen a další

Zdroj: Journal of Magnesium and Alloys, Vol 13, Iss 7, Pp 3122-3133 (2025)

Témata: AZ31 alloy, Heterogeneous nucleation, Mg17Al12 phase, Mg2Si particle, First-principles calculation, Mining engineering. Metallurgy, TN1-997

Popis souboru: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2213956724002834; https://doaj.org/toc/2213-9567

Přístupová URL adresa: https://doaj.org/article/96631e2103214c31bd0851c216d7f1ce

Enhanced age-hardening in a lean Mg-Al-Ca-Mn alloy by trace silver addition

Autoři: Zhao-Yuan Meng Hai-Long Jia Hong Ju a další

Zdroj: Materials Research Letters, Vol 13, Iss 3, Pp 240-247 (2025)

Témata: first-principles calculation, Magnesium alloys, aging, TA401-492, precipitation, Materials of engineering and construction. Mechanics of materials, thermal stability

Přístupová URL adresa: https://doaj.org/article/ce6812272505429bafc756540d72ef70

Raman scattering of omphacite at high pressure: Toward its possible application to elastic geothermobarometry

Autoři: Baratelli, Lisa Murri, Mara Alvaro, Matteo a další

Zdroj: American Mineralogist. 109:2105-2115

Témata: omphacite, site-occupancy order, Raman spectroscopy, high pressure, ab initio calculation, Omphacite, Raman spectroscopy, First Principles calculation, 01 natural sciences, 0105 earth and related environmental sciences

Popis souboru: application/pdf

Přístupová URL adresa: https://hdl.handle.net/2434/1121449
https://doi.org/10.2138/am-2023-9140
https://hdl.handle.net/2318/2044919
https://doi.org/10.2138/am-2023-9140

Research on the method of improving carbon storage capacity of a new low calcium CO2 storage binder: Based on the recycling of heavy metal Ba ions

Autoři: Haole Wang Di Ma Jiayi Zhang a další

Zdroj: Journal of Materials Research and Technology, Vol 33, Iss, Pp 1872-1882 (2024)

Témata: Mining engineering. Metallurgy, Ba doping, Ion curing, TN1-997, First principles calculation, Carbonation reaction, Low calcium CO2 storage binder

Přístupová URL adresa: https://doaj.org/article/e488fe28721d40ab8022cb08163464d8

Experimental and first-principles novel insights of atomic collapsed structure and composition-driven ω-precipitates

Autoři: Irfan Ali Abro Zijiang Zhu Lin Yang a další

Zdroj: Journal of Materials Research and Technology, Vol 33, Iss, Pp 2718-2730 (2024)

Témata: HAADF-S/TEM, First-principles calculation, Interface structures, Mining engineering. Metallurgy, 0103 physical sciences, TN1-997, ωT.phase, 02 engineering and technology, ω.phase transition, 0210 nano-technology, 01 natural sciences

Přístupová URL adresa: https://doaj.org/article/699677c9efb147a888a61581b48a2416

Efficient discovery of large magnetic anisotropy with thermodynamically stable materials via multi-objective Bayesian optimization

Autoři: Kohei Nakamura Daigo Furuya Yoshio Miura a další

Zdroj: Science and Technology of Advanced Materials: Methods, Vol 5, Iss 1 (2025)

Témata: Magnetocrystalline anisotropy, formation energy, bayesian optimization, multi-objective optimization, first-principles calculation, materials informatics, Materials of engineering and construction. Mechanics of materials, TA401-492

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2766-0400

Přístupová URL adresa: https://doaj.org/article/29dbdabff8ea4769b987173e26f63411

Effect of the surface morphology of alkaline-earth metal oxides on the oxidative coupling of methane

Autoři: Nobutsugu Hamamoto Takakazu Kawahara Ryoto Hagiwara a další

Zdroj: Science and Technology of Advanced Materials, Vol 26, Iss 1 (2025)

Témata: First-principles calculation, alkaline-earth metal oxide, step surface, octopolar surface, Materials of engineering and construction. Mechanics of materials, TA401-492, Biotechnology, TP248.13-248.65

Popis souboru: electronic resource

Relation: https://doaj.org/toc/1468-6996; https://doaj.org/toc/1878-5514

Přístupová URL adresa: https://doaj.org/article/0ba7ea9ce006450f9cd1165e93e772ae

Nonvanishing Eliashberg gap function in YBa2Cu3O7 above Tc

Autoři: Guang-Lin Zhao

Zdroj: Physics Open, Vol 25, Iss , Pp 100304- (2025)

Témata: First-principles calculation, YBa2Cu3O7, Gap function, Pseudogap state, Physics, QC1-999

Popis souboru: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2666032625000547; https://doaj.org/toc/2666-0326

Přístupová URL adresa: https://doaj.org/article/d9dd05dc47584c77af5888163775ecb6

High‐Temperature Superconductivity of Thermodynamically Stable Fluorite‐Type Hydrides at Ambient Pressure

Autoři: Hongyu Huang Xiaoyan Yan Min Wang a další

Zdroj: Advanced Science, Vol 12, Iss 44, Pp n/a-n/a (2025)

Témata: first principles calculation, high pressure, hydrides, superconductivity, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2198-3844

Přístupová URL adresa: https://doaj.org/article/11c20aebd70541ceb9eededf52601b0c

First principles study on the electronic and optical behavior of atomically thin MXene/MC (M = Si, Ge) heterostructures

Autoři: Binbin Tao Zhengyang Zhu Jianping Li

Zdroj: Frontiers in Physics, Vol 13 (2025)

Témata: 2D materials, heterostructure, first-principles calculation, band structure, application, Physics, QC1-999

Popis souboru: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphy.2025.1655987/full; https://doaj.org/toc/2296-424X

Přístupová URL adresa: https://doaj.org/article/8756ea834b284b6ab7c937cbe8192962

First-Principles Calculation on Electrical Performance of (Ba,Ca)TiO3 Lead-free Piezoelectric Ceramics

Autoři: LI Caixia WANG Wanru LUAN Zhaohui a další

Zdroj: Journal of Harbin University of Science and Technology, Vol 30, Iss 03, Pp 141-147 (2025)

Témata: ba1-xcaxtio3 ceramic, electronic structure, dielectric properties, piezoelectric performance, first-principles calculation, Technology, Science

Popis souboru: electronic resource

Relation: https://hlgxb.hrbust.edu.cn/#/digest?ArticleID=2439; https://doaj.org/toc/1007-2683

Přístupová URL adresa: https://doaj.org/article/31ab0ea5947943798409b49897e9a34f

Improving preparation and luminescence properties of Eu and dy doped Sr2MgSi2O7 phosphors by adding excess silica

Autoři: Chi Zhang Liuming Wei Qin Liu a další

Zdroj: Scientific Reports, Vol 15, Iss 1, Pp 1-14 (2025)

Témata: Sr2MgSi2O7, Persistent luminescence, Optimizing synthesis, First-principles calculation, Electron traps, Medicine, Science

Popis souboru: electronic resource

Relation: https://doaj.org/toc/2045-2322

Přístupová URL adresa: https://doaj.org/article/d1310d89e3ea466a8a0601e6053f8400

[MST-EUT Theory Series #5] First-Principles Calculation of the Helium Atom - 氦原子基於核錨定與雙參數解析模型的第一性原理推導 (v1.2-zh)

Autoři: Wang, Chih-Ming Ho, I-Lin

Témata: nuclear anchoring, atomic structure, atomic physics, MST-EUT, entropy field, unified field theory, analytical model, helium atom, first principles calculation