Results 81 to 90 of about 23,462 (281)

A Modified Embedded-Atom Method Interatomic Potential for Ionic Systems: 2NNMEAM+Qeq

, 2016
An interatomic potential model that can simultaneously describe metallic, covalent, and ionic bonding is suggested by combining the second nearest-neighbor modified embedded-atom method (2NNMEAM) and the charge equilibration (Qeq) method, as a further ...
Baskes, MI, Kwang-Ryeol Lee, Eunkoo Lee, Lee, BJ   +3 more
core   +1 more source

Creep Properties and Deformation Mechanism of Additively Manufactured NiAl‐CrMo Composites

Advanced Engineering Materials, EarlyView.
Additively manufactured NiAl‐CrMo composites contain numerous interfaces and cell boundaries that control their creep response. At 700°C under high applied stress, creep is dominated by dislocation‐controlled power‐law mechanisms. At 800°C–900°C and lower stresses, creep is primarily diffusion‐controlled along cell boundaries.
Jan Vollhüter, Andreas Bezold, Johan Westraadt, Katharina Fiegl, Subham Chattoraj, Benjamin Wahlmann, Carolin Körner, Michael Mills, Mathias Göken, Steffen Neumeier   +9 more
wiley   +1 more source

Local Charge Distribution in Ga_xPd_y Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations

Crystals
We combine the charge equilibration (QEq) method with the modified embedded atom model (MEAM) to describe a series of intermetallic GaxPdy compounds at near DFT accuracy.
Tanakorn Wonglakhon, Sven Maisel, Andreas Görling, Dirk Zahn   +3 more
doaj   +1 more source

Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying

Advanced Engineering Materials, EarlyView.
An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara, Vincent Rat, Quentin Dubreuil, Patrice Valorge, Simon Goutier, Alain Denoirjean, Olivier Messe, Céline Ruelle, Jean‐Philippe Poli   +8 more
wiley   +1 more source

Surface segregation in Pt25Rh75 alloys studied by Monte Carlo simulations and the modified embedded atom method

, 2007
In this work, surface segregation in Pt25Rh75 alloys is studied by Monte Carlo (MC) simulations, combined with the modified embedded atom method (MEAM). First, for a more accurate description of the interat. interactions, new MEAM parameters are derived,
Creemers, C., Luyten, J., Bunnik, B.S., Schurmans, M., Kramer, G.J.   +4 more
core   +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

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 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

Second nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems

New potential parameters for the Ti-C-N ternary system based on the second nearest neighbor modified embedded atom method (2NN MEAM) are reported. The parameters were developed starting from published binary systems for Ti-C and Ti-N and fitted using ...
Arias-Camacho, I., Lee, Byeong-Joo, Ramos-Moore, E., Garcia, G., Espinoza, C., Araya-Barr, A.   +5 more
core   +1 more source

Nondestructive Testing of Welded Composite Metal Foams

Advanced Engineering Materials, EarlyView.
X‐ray computed tomography (CT) is used to evaluate welded steel–steel composite metal foam (CMF) joints of two density classes. It reports variation in postweld spatial void distribution and correlates it to weld‐induced changes, mechanical performance, and failure within welded CMF panels.
Chinmaya Prerana Inguva, Aman Kaushik, Afsaneh Rabiei   +2 more
wiley   +1 more source