Results 121 to 130 of about 101,057 (252)

Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX. [PDF]

Cryst Growth Des, 2023
O'Connor D, Bier I, Tom R, Hiszpanski AM, Steele BA, Marom N.   +5 more
europepmc   +1 more source

Semantic Modeling in Materials Science and Engineering With Platform MaterialDigital Core Ontology 3.0

Advanced Engineering Materials, EarlyView.
The community‐driven Platform MaterialDigital Core Ontology (PMDco) 3.0 is introduced as a Basic Formal Ontology‐aligned semantic backbone for the processing–structure–properties paradigm in Materials Science and Engineering. Modular engineering, automated releases, and validation workflows are highlighted and key semantic patterns for materials ...
Markus Schilling, Philipp von Hartrott, Jörg Waitelonis, Thomas Hanke, Henk Birkholz, Hossein Beygi Nasrabadi, Khashayar Razghandi, Kamilla Zaripova, Felix Thonagel, Fabian Neuhaus, Martin Glauer, Lars Vogt, Harald Sack, Lutz Mädler, Bernd Bayerlein, Chris Eberl   +15 more
wiley   +1 more source

Enhancing Fatigue Crack Growth Resistance in Heterostructured Aluminum Bimetals by Tailored Interface Design

Advanced Engineering Materials, EarlyView.
Different Al/Al bimetals with a single engineered interface reveal how mechanical mismatch governs fatigue crack growth under cyclic loading. Additionally, loading–unloading–reloading tests link the microyielding behavior to the fatigue crack growth resistance, while crack‐path analysis reveals toughening mechanisms at the interface, highlighting ...
Sebastian Vollath, Philip Manuel Pohl, Heinz Werner Höppel   +2 more
wiley   +1 more source

Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal-Organic Framework Materials. [PDF]

J Am Chem Soc, 2023
Xu Y, Marrett JM, Titi HM, Darby JP, Morris AJ, Friščić T, Arhangelskis M.   +6 more
europepmc   +1 more source

On the Effect of Creep on Local Lattice Orientation in Single‐Crystal Ni‐Based Superalloy Microstructures

Advanced Engineering Materials, EarlyView.
During creep of a single‐crystal Ni‐based superalloy, the overall crystal orientation is observed to remain constant while the microstructure evolves. Despite the lack of macroscopic rotation, small (<1°) rotations are observed on the submicron size scale and are accommodated by counteracting rotations over the scale of several micrometers.
E. J. Payton, E. B. Dursun, G. Eggeler, L. Agudo Jácome   +3 more
wiley   +1 more source

Foundational Machine‐Learning Interatomic Potential for Simulating Chemically Complex Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
We apply a foundational machine‐learning interatomic potential based on the graph atomic cluster expansion (GRACE) to simulate the commercial Ni‐based single‐crystal superalloy CMSX‐4. Hybrid Monte‐Carlo/molecular dynamics sampling resolves short‐range order in the γ phase and L12 sublattice occupancies in the γ’ phase and connects them to stacking ...
Aditya Vishwakarma, Sarath Menon, Fritz Körmann, Thomas Hammerschmidt, Ralf Drautz   +4 more
wiley   +1 more source

Microstructure Modification of Additively Manufactured Mo–9Si–8B by Annealing and Its Effects on High‐Temperature Mechanical Properties

Advanced Engineering Materials, EarlyView.
Postbuild annealing systematically modifies the phase fractions and morphology of EB‐PBF processed Mo–9Si–8B. Quantitative microstructure–property correlations reveal how controlled phase evolution enhances high‐temperature compressive strength and creep resistance.
Christopher Schmidt, Yong Chen, Georg Hasemann, Benjamin Wahlmann, Carolin Körner, Manja Krüger   +5 more
wiley   +1 more source

Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes. [PDF]

J Chem Theory Comput
Martin J, Day GM.
europepmc   +1 more source

Zwitterionic or Not? Fast and Reliable Structure Determination by Combining Crystal Structure Prediction and Solid-State NMR. [PDF]

Molecules, 2023
Bravetti F, Russo RE, Bordignon S, Gallo A, Rossi F, Nervi C, Gobetto R, Chierotti MR.   +7 more
europepmc   +1 more source

Molecular Adsorbing Host•Guest (MAHG) Crystals: A New Paradigm for Porous Materials?

Advanced Functional Materials, EarlyView.
Networking! Introduction of guest molecules in macrocycles before crystallization profoundly influences the material obtained in terms of structure and function. Beside simplicity and porous space improvement, this approach is endowed with a huge potential given the myriad of potential guest molecules that can be used to tune this burgeoning class of ...
Ingrid Suzana, Michel Giorgi, Anthony Kermagoret, Alexandre Martinez, David Bardelang   +4 more
wiley   +1 more source