Results 91 to 100 of about 2,903,061 (286)

EFECTO COMBINADO DE LA DELOCALIZACIÓN CUÁNTICA Y LA ALTA COVALENCIA COMO ORIGEN DEL EFECTO ISOTÓPICO EN EL FERROELÉCTRICO CON PUENTES DE HIDRÓGENO KDP

Anales (Asociación Física Argentina), 2013
Basándonos en la descripción a través de primeros principios de la energética en el ferroeléctrico con puentes de hidrógeno KH2PO4 (KDP), realizamos un primer estudio de los efectos cuánticos nucleares y los cambios producidos en la deuteración.
S. Koval, J. Kohanoff, R. L. Migoni, E. Tosatti   +3 more
doaj  

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source

Ontology‐Aligned Structuring and Reuse of Multimodal Materials Data and Workflows Toward Automatic Reproduction

Advanced Engineering Materials, EarlyView.
Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon, Stefan Sandfeld, Tilmann Hickel, Markus Stricker   +5 more
wiley   +1 more source

HACPar: An efficient parallel multiscale framework for hybrid atomistic–continuum simulation at the micro- and nanoscale

Advances in Mechanical Engineering, 2017
The hybrid atomistic–continuum coupling method based on domain decomposition serves as an important tool for the microfluidic simulation. However, major modifications to existing codes are often required to enable such simulations, which pose significant
Xiao-Guang Ren, Qian Wang, Li-Yang Xu, Wen-Jing Yang, Xin-Hai Xu   +4 more
doaj   +1 more source

Structural change of aluminum thin film in the temperature range from 300 K to 1000 K

MATEC Web of Conferences, 2018
We study the structural change of Aluminum thin film due to heat treatment. The film is heated up from room temperature of 300 K to 1000 K where it is already above melting temperature of Aluminum. Molecular dynamics simulation is employed to observe the
Fahdiran Riser, Handoko Erfan, Sugihartono Iwan, Susila Anggara Budi, Budi Esmar, Budi Setia   +5 more
doaj   +1 more source

Modeling of Polarization-Specific Phonon Transmission Through Interfaces [PDF]

, 2011
In this work, the atomistic Green\u27s function method is extended to compute transmission functions for each phonon polarization. The eigenvectors and eigenvalues of the overall density of states matrices are manipulated to yield a density of states ...
Murthy, Jayathi, Fisher, Timothy, Jayathi Y. Murthy, Huang, Zhen, Timothy S. Fisher, Zhen Huang   +5 more
core   +1 more source

Symmetry‐Guided Multifunctional Acoustic System Based on Mechanically Actuated Sonic Crystals

Advanced Engineering Materials, EarlyView.
This study presents the design, simulation, and experimental validation of amultifunctional acoustic metamaterial based on rotationally engineered sonic crystals.By tuning cylinder orientations, controllable band gaps and six distinct functionalities—including switching, topological insulation, beam splitting, and logic operations—areachieved ...
Yuanyan Zhao, Sriram Subramanian, Gianluca Memoli   +2 more
wiley   +1 more source

Electrochemical Behavior of Flame‐Sprayed Sc‐Doped AlCoCrFeMo High‐Entropy Alloy Coatings in 3.5% Sodium Chloride Solution

Advanced Engineering Materials, EarlyView.
Scandium (Sc)‐doped AlCoCrFeMo HEA coatings are fabricated via flame spraying with 0.1, 0.3, and 0.5 wt% Sc additions. Among these, the HEA‐Sc0.3 coating exhibits the highest corrosion resistance, indicated by a more positive corrosion potential and lower current density.
Pankaj Kumar, Akash Vyas, Mohammad Aatif Qazi, Nashit Jalal, Maria Ophelia Jarligo, Mostafa Yakout, Jing Liu, André McDonald   +7 more
wiley   +1 more source

Score-based denoising for atomic structure identification

npj Computational Materials
We propose an effective method for removing thermal vibrations that complicate the task of analyzing complex dynamics in atomistic simulation of condensed matter.
Tim Hsu, Babak Sadigh, Nicolas Bertin, Cheol Woo Park, James Chapman, Vasily Bulatov, Fei Zhou   +6 more
doaj   +1 more source

Atomistic simulations in the Fe–C system

Computational Materials Science, 2009
Abstract We improved an embedded atom (EAM) interatomic potential for the description of defective body-centered cubic α-Fe containing C interstitials. Guided by first principles calculations results the potential was developed to reproduce experimental information such as the dilute heat of solution of carbon, the vacancy-carbon binding energy and ...
Ruda, Margarita, Farkas, Diana, Garcia, Griselda   +2 more
openaire   +3 more sources