Results 31 to 40 of about 17,128 (260)

First-principles equation of state and phase stability for the Ni-Al system under high pressures

, 2012
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description.
A. G. Schlijper, A. J. Freeman, C. Berne, C. Kittel, F. Jing, F. R. de Boer, G. Cacciamani, G. Ceder, G. Simmons, H. Hultgren, H. Y. Geng, J. A. Barker, J. P. Perdew, J. P. Poirier, M. A. Meyers, M. H. F. Sluiter, M. J. Mehl, M. Sluiter, N. X. Chen, R. E. Watson, S. Eliezer, T. Mohri, W. B. Pearson, W. Huang, W. Oelsen, X. Xu   +25 more
core   +1 more source

Chemical modeling for predicting the abundances of certain aldimines and amines in hot cores

, 2021
We consider six isomeric groups (CH3N, CH5N, C2H5N, C2H7N, C3H7N and C3H9N) to review the presence of amines and aldimines within the interstellar medium (ISM). Each of these groups contains at least one aldimine or amine.
Bhat, Bratati, Chakrabarti, Sandip K., Das, Ankan, Etim, Emmanuel E., Gorai, Prasanta, Sil, Milan   +5 more
core   +1 more source

Revisiting Stability Criteria in Ball‐Milled High‐Entropy Alloys: Do Hume–Rothery and Thermodynamic Rules Equally Apply?

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
The stability criteria affecting the formation of high‐entropy alloys, particularly focusing in supersaturated solid solutions produced by mechanical alloying, are analyzed. Criteria based on Hume–Rothery rules are distinguished from those derived from thermodynamic relations. The formers are generally applicable to mechanically alloyed samples.
Javier S. Blázquez, Alejandro F. Manchón‐Gordón, Antonio Vidal‐Crespo, Rafael Caballero‐Flores, Jhon J. Ipus, Clara F. Conde   +5 more
wiley   +1 more source

Hydrogenation of Aromatic Ethers and Lactones: Does the Oxygen Functionality Really Improve the Thermodynamics of Reversible Hydrogen Storage in the Related LOHC Systems?

Oxygen
Compounds known as liquid organic hydrogen carriers (LOHCs) offer a promising pathway for storing hydrogen. Beyond the use of pure hydrocarbons, the incorporation of oxygen atoms offers a way to modify thermodynamic properties and potentially improve ...
Riko Siewert, Artemiy A. Samarov, Sergey V. Vostrikov, Karsten Müller, Peter Wasserscheid, Sergey P. Verevkin   +5 more
doaj   +1 more source

Oxygen in the Earth's core: a first principles study [PDF]

, 1998
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core conditions.
Alfe`, Dario, Gillan, Michael J., Price, G. David   +2 more
core   +2 more sources

Carboxylic‐Acid Functionalized Multiwalled Carbon Nanotube‐Alkane‐Based Resistive Temperature Sensor for Cold Chain Applications

Advanced Engineering Materials, EarlyView.
This study presents a reversible temperature sensor with high switching ratio, ∼103. The device is fabricated using PET‐ITO and carbon nanotube dispersions in alkane. Considering its application in cold chain logistics, a proof‐of‐concept with LED is showcased. Thus, a temperature drop below the threshold temperature (crystallization temperature of the
Sunil Kumar Behera, Philippe Marrec, A. Jorge Parola, Madalena Dionísio, Hugo Águas, Andreia F. M. Santos, Hamed Pourkheirollah, Donald Lupo, César A. T. Laia   +8 more
wiley   +1 more source

Synthesis and Properties of High Tilted Antiferroelectric Esters with Partially Fluorinated Alkoxyalkoxy Terminal Chains

, 2008
Novel chiral esters with partially fluorinated alkoxyalkoxy terminal chains are described. Their phase transition temperatures, enthalpies, and electrooptical properties are reported.
A. Spadło, E. Sokół, J. Dziaduszek, J. Gąsowska, J. Otón, K. Czupryński, K. Skrzypek, M. Filipowicz, M. Żurowska, N. Bennis, R. Dąbrowski, R. Dąbrowski, S. Lagerwall, W. Drzewiński, Z. Raszewski   +14 more
core   +1 more source

Thermodynamics and the intrinsic stability of lead halide perovskites CH3NH3PbX3 [PDF]

, 2018
The role of thermodynamics in assessing the intrinsic instability of the CH3NH3PbX3 perovskites (X = Cl,Br,I) is outlined on the basis of the available experimental information.
Ciccioli, A., Latini, A.
core   +1 more source

Thermodynamic Pathways of Nonequilibrium Solidification in Wire‐Arc Additive Manufacturing Fe‐Based Multicomponent Alloy Structures

Advanced Engineering Materials, EarlyView.
Geometry‐driven thermal behavior in wire‐arc additive manufacturing (WAAM) influences microstructural evolution during nonequilibrium solidification of a chemically complex Fe–Cr–Nb–W–Mo–C nanocomposite system. By comparing different deposits configurations, distinct entropy–cooling rate correlations, segregation, and carbide evolution are revealed ...
Blanca Palacios, Anthony Gonzalez, Aleksander Aleman, Tyler Dolmetsch, Tanaji Paul, Arvind Agarwal   +5 more
wiley   +1 more source

Phase equilibria in 4-pentyloxybenzoic acid - long-chain n-alkane systems

Тонкие химические технологии, 2019
Objective. The work’s objective is to develop methods for the thermodynamic modeling of systems of liquid crystal - organic solvent.Methods. Four binary systems of nematic 4-pentyloxybenzoic acid (5OBA) with n-alkanes (hexadecane, octadecane, icosane ...
V. O. Seregin, S. M. Pestov, R. M. Zubairov   +2 more
doaj   +1 more source