Results 131 to 140 of about 106,304 (285)

Rapid prediction of molecular crystal structures using simple topological and physical descriptors

Nature Communications
Organic molecular crystals constitute a class of materials of critical importance in numerous industries. Despite the ubiquity of these systems, our ability to predict molecular crystal structures starting only from a two-dimensional diagram of the ...
Nikolaos Galanakis, Mark E. Tuckerman
doaj   +1 more source

High-Pressure Study on Structural Phase Transformation and Physical Properties of SrB2C2

Gaoya wuli xuebao
By employing the first-principles calculations and the structure prediction method, which are based on density functional theory and particle swarm optimization algorithm respectively, this work conducted a structural search of SrB2C2 in the pressure ...
Hua GUO, Fan WANG, Baobing ZHENG
doaj   +1 more source

Creep‐Induced Microstructural Evolution in an A2‐B2 Superalloy

Advanced Engineering Materials, EarlyView.
A 27.3Ta‐27.3Mo‐27.3Ti‐8Cr‐10Al (at.%) refractory high‐entropy alloy with precipitation‐strengthened A2‐B2 microstructure was studied by creep tests at 1030°C, which demonstrate a transition in deformation mechanisms in the range of 100–150 MPa applied stress. This is associated with changes in dislocation–precipitate interactions. Relevant deformation
Liu Yang, Aparajita Pramanik, Sandipan Sen, Shubhashis Dixit, Marcel Muench, R. J. Vikram, Daniel Schliephake, Yolita M. Eggeler, Ankur Chauhan, Martin Heilmaier, Alexander Kauffmann   +10 more
wiley   +1 more source

Influence of Test Temperature and Test Frequency on Fatigue Life of Aluminum Alloy EN AW‐2618A

Advanced Engineering Materials, EarlyView.
The influence of test temperature and test frequency on the fatigue life of EN AW‐2618A is investigated. High‐cycle fatigue tests are performed at different test temperatures and frequencies on the 1000 h/230°C overaged state. Both test parameters reduce fatigue life due to time‐dependent damage mechanisms.
Ying Han, Julian M. Rosalie, Jan Radners, Mauro Madia, Philipp von Hartrott, Birgit Skrotzki   +5 more
wiley   +1 more source

High‐Temperature Nanoindentation of Metals: Assessing Thermal Drift, Frame Compliance, and Chemical Composition Effects on the Reported Mechanical Properties

Advanced Engineering Materials, EarlyView.
Do not let thermal drift and instrument artifacts deceive high‐temperature nanoindentation results. We compare classical Oliver–Pharr and automatic image recognition analyses across steels and a Ni alloy to quantify these effects. Accounting for artifacts reveals systematic softening with temperature, while Cr and Ni additions boost resistance ...
Velislava Yonkova, Steffen Brinckmann, Ruth Schwaiger   +2 more
wiley   +1 more source

Publisher Correction: Crystal structure prediction at finite temperatures

npj Computational Materials, 2023
Ivan A. Kruglov, Alexey V. Yanilkin, Yana Propad, Arslan B. Mazitov, Pavel Rachitskii, Artem R. Oganov   +5 more
doaj   +1 more source

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

Geometric Deep Learning for Molecular Crystal Structure Prediction

We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and the
Jutta Rogal (8189436), Mark Tuckerman (15286296), Michael Kilgour (3224580)   +2 more
core   +1 more source

Computational crystal structure prediction and experimental characterisation of organic salts [PDF]

, 2011
Approximately half of all pharmaceutical drugs are marketed as salts. This thesis pioneers the application of computational crystal structure prediction to organic salts containing the commonly used chloride or carboxylate counterions, and assesses ...
Mohamed, S.
core  

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