Results 81 to 90 of about 9,965 (254)

Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors

Liquids
This work is a continuation of our recent work on the prediction of hydrogen-bonding (HB) interaction enthalpies. In the present work, a simple method is proposed for the prediction of the HB interaction free energies.
William E. Acree, Costas Panayiotou
doaj   +1 more source

Influence of Scan Strategies in Electron Beam Powder Bed Fusion on Solidification, Microstructure, and High‐Temperature Compressive Properties of γ′‐Strengthened Inconel 738LC

Advanced Engineering Materials, EarlyView.
Experiments and thermophysical simulations were conducted to investigate the electron beam powder bed fusion electron beam (PBF‐EB/M) process for the γ′‐strengthened nickel‐based superalloy Inconel 738LC. The results demonstrate the impact of process‐induced microstructural variations on high‐temperature mechanical behavior, providing a basis for ...
Jan Niklas Petenati, Karthik Kumar Banku, Prasanth Bondi, Ivan Zhirnov, Yangyiwei Yang, Gordon Schmidt, Jürgen Christen, Georg Hasemann, Manja Krüger, Bai‐Xiang Xu, Bilal Gökce, Silja‐Katharina Rittinghaus   +11 more
wiley   +1 more source

External and Internal Cracking Caused by Heat Treatment in Laser Powder Bed Fusion‐Fabricated Inconel 738LC Components

Advanced Engineering Materials, EarlyView.
Manufacturing problems such as heat treatment‐induced cracking hinder the widespread application of the laser powder bed fusion (LPBF) process to superalloys. In this study, cracks in the LPBF components of Inconel 738LC superalloy are characterized after heat treatment at various temperature ranges, revealing two distinct cracking behaviors.
Kosuke Kuwabara, Masahiro Kusano, Ayako Ikeda, Toshio Osada, Makoto Watanabe   +4 more
wiley   +1 more source

On the Solute-Induced Structure-Making/Breaking Phenomena: Myths, Verities, and Misuses in Solvation Thermodynamics

Liquids
We review the statistical mechanic foundations of the fundamental structure-making/breaking functions, leading to the rigorous description of the solute-induced perturbation of the solvent environment for the understanding of the solvation process of any
Ariel A. Chialvo
doaj   +1 more source

Solvation free energies from neural thermodynamic integration

The Journal of Chemical Physics
We present a method for computing free-energy differences using thermodynamic integration with a neural network potential that interpolates between two target Hamiltonians. The interpolation is defined at the sample distribution level, and the neural network potential is optimized to match the corresponding equilibrium potential at every intermediate ...
Mate, Balint, Fleuret, François Jean, Bereau, Tristan   +2 more
openaire   +3 more sources

High‐Temperature Phase Transformation in a V‐9Si‐6.5B Alloy: The Kinetic and Crystallographic Pathway From V5SiB2 to V8SiB4

Advanced Engineering Materials, EarlyView.
In situ synchrotron high‐energy X‐ray diffraction reveals the real‐time high‐temperature phase evolution of a ternary V‐9Si‐6.5B alloy. The study uncovers a kinetically delayed V5SiB2 → V8SiB4 transformation governed by massive structural and chemical barriers.
Zahra Sabeti, Andreas Stark, Roja Rani Korrayi, Florian Pyczak, Georg Hasemann   +4 more
wiley   +1 more source

Impact of MgO Additions on the Oxidation Resistance and Compression Behavior of Vanadium Alloys

Advanced Engineering Materials, EarlyView.
An increase in oxidation resistance at 600 °C is achieved for alloys containing more than 2.5 wt.% MgO. It has been established that, along with V2O5, MgO6V2, and Mg2O7V2 are formed, which are presumed to enhance oxidative stability. Furthermore, the possible transformation of Mg‐vanadates through reaction with CO2, which presumably occurs in this ...
Ievgen Solodkyi, Mathias Galetz, Georg Hasemann, Fabian Lanoy, Emma White, Manja Krüger   +5 more
wiley   +1 more source

Elastic Properties and Thermal Expansion Behavior of a Polycrystalline VMnFeCoNi High‐Entropy Alloy

Advanced Engineering Materials, EarlyView.
The high‐entropy alloy (HEA) V20Mn20Fe20Co20Ni20 (composition in at.%) can be made single‐phase face‐centered cubic (FCC) when annealed above 1338 K followed by water quenching. In this state, the alloy exhibits the greatest strength‐ductility combination of any quinary single‐phase FCC HEA.
Guillaume Laplanche, Marie Münchhalfen, Aditya Srinivasan Tirunilai, Jürgen Schreuer   +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

Carbon chemical speciation and polymerization in liquid metals

Carbon Trends
Understanding the chemical speciation and thermodynamics of metal-carbon polymerization in liquid metals such as aluminum, copper, and silver is critical to advancing carbon-based materials with unique properties.
Devyesh Rana, Emma Egli, Lourdes Salamanca-Riba, Steven R. Lustig   +3 more
doaj   +1 more source