Results 51 to 60 of about 8,369 (238)

1T‐to‐2H Phase Evolution During Epitaxial Growth of Transition Metal Dichalcogenides

Advanced Materials, EarlyView.
During MOCVD growth of MoS2 and WSe2, a transient metallic 1T phase emerges in early, edge‐rich, chalcogen‐deficient domains and declines as the films ultimately coalesce as 2H material. Together, experiments and ReaxFF simulations link domain size, edge stoichiometry, and vacancies to this evolution.
Andrew R. Graves, Yiru Zhu, Matin Salimi Irdmusa, Nadire Nayir, Thomas V. Mc Knight, Chen Chen, Ke Wang, Adri C. T. van Duin, Joan M. Redwing   +8 more
wiley   +1 more source

pylimer-tools: A Python Package for Generating and Analyzing Bead-Spring Polymer Networks

Journal of Open Research Software
The Python package pylimer-tools is a comprehensive toolkit for computational studies of polymer networks, particularly bead-spring networks. The package provides functionality to generate polymer networks using Monte Carlo procedures and analyze their ...
Tim Bernhard, Fabian Schwarz, Andrei A. Gusev   +2 more
doaj   +1 more source

Demagnetization‐Driven Nanoscale Chirality‐Selective Phonon Transport

Advanced Materials, EarlyView.
Chiral heat flow is switched in a ferromagnet/chiral α‐SiO2 heterostructure by controlling the angular momentum of demagnetization‐driven chiral phonons. When phonon handedness matches the crystal chirality, nanoscale thermal transport is enhanced; the opposite handedness suppresses transport, establishing a magnetization‐tunable chiral phonon diode ...
In Hyeok Choi, Daeheon Kim, Yeon Jong Jin, Seungmo Yang, Tae‐Seong Ju, Changsoo Kim, Chanyong Hwang, Dongbin Shin, Jong Seok Lee   +8 more
wiley   +1 more source

Investigation of the structural formation patterns in five-component Ni-Cu-Fe-Co-Cr nanosystems: atomistic simulation and experiment

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
In this work, the structural and thermodynamic characteristics of five-component nanoparticles with equiatomic and stoichiometric compositions, various component distributions, and initial sizes of 5,8-8,5 nm were investigated.
A.Yu. Kolosov, A.V. Pervikov, N.Yu. Sdobnyakov, K.G. Savina, D.N. Sokolov, E.S. Mitinev, N.I. Nepsha   +6 more
doaj   +1 more source

Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality

SoftwareX, 2019
The Game-Engine-Assisted Research platform for Scientific computing (GEARS) is a visualization framework developed at the Materials Genome Innovation for Computational Software (MAGICS) center to perform simulations and on-the-fly data exploration in ...
Brandon K. Horton, Rajiv K. Kalia, Erick Moen, Aiichiro Nakano, Ken-ichi Nomura, Michael Qian, Priya Vashishta, Anders Hafreager   +7 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

Modeling magnetic properties of cobalt nanofilms used as a component of spin hybrid superconductor–ferromagnetic structures

Beilstein Journal of Nanotechnology
The paper presents a mathematical model for studying the magnetic behavior of atoms, which takes into account spin and interatomic interactions. Two problems were solved by means of mathematical modeling.
Aleksey Fedotov, Olesya Severyukhina, Anastasia Salomatina, Anatolie Sidorenko   +3 more
doaj   +1 more source

On the problem of stability/instability in core-shell ternary Cu-Fe-Ni nanoparticles

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
The article is devoted to the study of stability of ternary Cu-Fe-Ni nanoparticles (consisting of 5400 atoms) with a core-shell structure and its relationship with the surface segregation.
N.I. Nepsha, D.N. Sokolov, A.Yu. Kolosov, K.G. Savina, R.E. Grigoryev, N.Yu. Sdobnyakov   +5 more
doaj   +1 more source

Simulations of graphite boronization: A molecular dynamics study of amorphization resulting from bombardment

Frontiers in Physics, 2022
The molecular dynamics code LAMMPS was used to simulate the bombardment of a graphite structure by atomic boron with impact energies ranging from 50–250 eV.
Aaditya Rau, Sierra Jubin, Sierra Jubin, Joseph R. Vella, Igor D. Kaganovich   +4 more
doaj   +1 more source

Grain Boundary Structure Ordering via Electroshock Treatment Enhances Strength‐Ductility Synergy

Advanced Science, EarlyView.
Electroshock treatment triggers atomic rearrangement, transforming disordered grain boundaries into ordered states without inducing recrystallization. This grain boundary ordering effectively relieves strain concentration and strengthens boundaries, enabling a simultaneous improvement in both strength and ductility.
Jiancheng Chen, Feng Wang, Dongsheng Qian, Huiling Wang, Jinsong Wu, Mingwang Fu, Lin Hua   +6 more
wiley   +1 more source