Results 101 to 110 of about 23,460 (281)

Thermochemical response of TiO2 upon heating with CaMg2 reductant: Experimental findings and theoretical modeling

Next Materials
This study investigates the thermochemical activity and the combustion characteristics of the TiO₂ + kCaMg₂ system (where k represents the moles of CaMg2), in which CaMg₂ is introduced as an innovative solid reductant to synthesize Ti powder.
Kyu Seok Lim, Hayk Nersisyan, Seul Ki Han, Kyoung-Tae Park, Hoyoung Suh, Jong Hyeon Lee   +5 more
doaj   +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

DENSITY FUNCTIONAL THEORY AND MODIFIED EMBEDDED-ATOM METHOD: APPLICATIONS TO STEEL, MAGNESIUM ALLOYS, AND SEMICONDUCTOR SURFACES [PDF]

, 2010
We performed atomistic modeling to study structural and mechanical properties of materials. We used density functional theory (DFT) for all the studies presented and constructed a method for quickly optimizing semi-empirical modified embedded atom method
Houze, Jeffery Lynn, Houze, Jeff Lynn
core   +1 more source

Microstructure Reconstruction in Battery Electrodes Using Machine Learning Based on Low‐Voltage Focused Ion Beam–Scanning Electron Microscopy Tomography Images

Advanced Engineering Materials, EarlyView.
Low‐voltage FIB‐SEM tomography combined with a image preprocessing pipeline improves phase contrast and enables reliable machine‐learning segmentation of conductive networks in lithium‐ion battery electrodes. Structural descriptors are extracted from segmented images, done semimanually and automated, and compared.
Lisa Beran, Vincent Nebel, Dominik Perius, Kshitij Kumar, Yannis Heim, Laura Bies, Tobias Kraus   +6 more
wiley   +1 more source

Mixing-enthalpy modulation on phase transformation in the gradient chemical core/shell high-entropy shape-memory alloys

Materials & Design
High-entropy alloys (HEAs) are of more chemical inhomogeneity than traditional alloys. How thermal effects perturb entropy and chemical fluctuations is a major scientific issue.
E-Wen Huang, Tu-Ngoc Lam, Zachary H. Aitken, Mao-Yuan Luo, Nien-En Chiang, Yuh Sun, Jo-Chi Tseng, Ching-Yu Chiang, Wan-Zhen Hsieh, Wen-Jay Lee, Yong-Wei Zhang, Peter K. Liaw, Che-Wei Tsai   +12 more
doaj   +1 more source

Designing Polymer Nanocomposites for X‐Ray Shielding: Mechanisms, Architectures, and Scalable Processing

Advanced Engineering Materials, EarlyView.
This review highlights advances in lightweight, lead‐free polymer nanocomposites for diagnostic X‐ray shielding. By linking filler chemistry, dispersion, architecture, and photon interaction mechanisms, it establishes structure–performance relationships guiding material design.
Aklilu G. Messele, Hossein Ipakchi, Tizazu H. Mekonnen   +2 more
wiley   +1 more source

Calculation of Phonon Dispersion for 3d Transition Metals Cr and Fe by Modified Analytic Embedded Atom Method [PDF]

, 2011
The modified analytical embedded atom method is applied to calculate the phonon dispersion of body-centered cubic 3d transition metals Cr and Fe along five symmetry directions [q 0 0], [1 q q], [q q q], [q q 0] and [1/2 1/2 q].
Jian Min Zhang, You Xie
core   +1 more source

Precipitation Simulations of the O‐Phase in Ti2AlNb Alloys Processed by Laser Powder Bed Fusion

Advanced Engineering Materials, EarlyView.
Simulated and experimental evolution of the O‐phase volume fraction during postprocessing of a Ti‐21Al‐25Nb (at.%) alloy processed by laser powder bed fusion. With results of sensitivity to input parameters from a thorough and quantified analysis, the interfacial energy matrix/precipitate is the most relevant input parameter for the simulation of the O‐
Silvana Tumminello, Joachim Gussone, Suzana G. Fries, Marcus Rackel, Andreas Stark, Norbert Schell, Jan Haubrich, Guillermo Requena   +7 more
wiley   +1 more source

Moving force identification based on modified preconditioned conjugate gradient method [PDF]

, 2018
This paper develops a modified preconditioned conjugate gradient (M-PCG) method for moving force identification (MFI) by improving the conjugate gradient (CG) and preconditioned conjugate gradient (PCG) methods with a modified Gram-Schmidt algorithm. The
Zhen Chen, Chen, Zhen, Nguyen, Andy, Andy Nguyen, Chan, Tommy H. T., Tommy H.T. Chan   +5 more
core   +1 more source

Evaporation Behavior of Water in Confined Nanochannels Using Molecular Dynamics Simulation

Journal of Nuclear Engineering
This study presents a molecular dynamics (MD) investigation of water evaporation in copper nanochannels, with a focus on accurately modeling copper–water interactions through forcefield calibration.
Sumith Yesudasan, Mamshad Mohammed, Joseph Marcello, Mark Taylor   +3 more
doaj   +1 more source