Results 111 to 120 of about 106,304 (285)

Combined Process‐ and Phase‐Field‐Simulation to Predict the Microstructure of Single‐Crystal Ni‐Based Superalloys

Advanced Engineering Materials, EarlyView.
A combined finite element and phase‐field approach predicts the evolution of microstructure during the directional solidification of Ni‐based superalloys. The model reveals how withdrawal rate, temperature gradient, and wall thickness control the dendrite spacing, highlighting the strong effect of surface regions in thin sections where dendrite growth ...
Sean Böhm, André B. Baldissera, Rainer Völkl, Uwe Glatzel   +3 more
wiley   +1 more source

Introduction to the special issue on crystal structure prediction

, 2016
The issue gives a flavour of progress and current research in the area of crystal structure prediction. Developments continue to be made in computational approaches for calculating the stabilities of molecular crystals, as well as for exploring crystal ...
Day, Graeme M., Gorbitz, Carl Henrik
core   +1 more source

Exploration of crystal chemical space using text-guided generative artificial intelligence

Nature Communications
The vastness of chemical space presents a long-standing challenge for the exploration of new compounds with pre-determined properties. In materials science, crystal structure prediction has become a mature tool for mapping from composition to structure ...
Hyunsoo Park, Anthony Onwuli, Aron Walsh
doaj   +1 more source

Productivity‐Driven Optimization of Laser Powder Bed Fusion Parameters for IN718 Superalloy: Process Control, Microstructure, and Mechanical Properties

Advanced Engineering Materials, EarlyView.
This study demonstrates how optimizing laser power, scanning speed, and hatching distance in laser powder bed fusion can boost the productivity of Inconel 718 manufacturing by up to 29% while maintaining mechanical integrity. The work delivers a validated process window and cost–time analysis, offering industry‐ready guidelines for efficient additive ...
Amir Behjat, Guido Barale, John Stavridis, Ehsan Norouzi, Jin‐Yoo Suh, Dong‐Ik Kim, Luca Iuliano, Abdollah Saboori   +7 more
wiley   +1 more source

Symmetry in Crystal Structure Prediction

, 2021
Over the past few decades, advances in computing power and the continued development of efficient modelling techniques, capable of providing chemical accuracy, have made in silico crystal structure prediction (CSP) a reality. Armed with this powerful technique, it is now possible to explore the energy landscapes of unknown systems and predict stable ...
openaire   +1 more source

Pyramidal Structures on Yttria‐Stabilized Zirconia after High Temperature Exposure at 1500°C: New Features on an Old Material

Advanced Engineering Materials, EarlyView.
New features on yttria‐stabilized zirconia after exposure at 1500°C: Newly discovered pyramidal structures on an old material. After exposure at 1550°C on the cross section of YSZ new features, namely pyramidal structures are discovered. These structures grow with time, increase in numbers, appear as singularities, are often arranged in strings, and ...
Doris Sebold, Dylan Jennings, Robert Vaßen   +2 more
wiley   +1 more source

Field Report from Collaborative Research Center 1625: Heterogeneous Research Data Management Using Ontology Representations

Advanced Engineering Materials, EarlyView.
A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed, Samuel García Vázquez, Behnam Mardani, Victor Dudarev, Alfred Ludwig, Maribel Acosta, Markus Stricker   +6 more
wiley   +1 more source

SCXRD, CSP-NMRX and microED in the quest for three elusive polymorphs of meloxicam

IUCrJ
Crystal structure determination is a crucial aspect of almost every branch of the chemical sciences, bringing us closer to understanding crystallization, polymorphism, phase transitions, and the relationship between a structure and its physicochemical ...
Agata Jeziorna, Maura Malinska, Isaac Sugden, Piotr Paluch, Rafał Dolot, Marta K. Dudek   +5 more
doaj   +1 more source

A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data

IUCrJ, 2019
By running a temperature series of molecular dynamics (MD) simulations starting from the known low-temperature phase, the experimentally observed phase transition in a `jumping crystal' was captured, thereby providing a prediction of the unknown crystal ...
Jacco van de Streek, Edith Alig, Simon Parsons, Liana Vella-Zarb   +3 more
doaj   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source