Determination from First Principles of The Melting Point and Temperature Dependence of the Theoretical Strength

Here we discuss the influence of two different cations on the emissive properties of the highly emissive [Eu(fod)4]− anion. The studied Eu(III) salts were [C16Pyr][Eu(fod)4] (1), and the previously reported [Chol][Eu(fod)4]. C16Pyr stands for N-cetylpyridinium, Chol for cholinium and fod for 1,1,1,2,2,3,3-heptafluoro-7,7-dimethyloctane-4,6-dionate. 1 is classified as ionic liquid, with melting point close to 60 °C, and presented a luminescence quantum yield of (ϕ) 100%. Ultrabright emissive photopolymers were obtained for the first time using polysulfone as the host matrix. The films were prepared with incorporation of 10% (w/w) of 1 and [Chol][Eu(fod)4] in the polymeric matrix, which improved its thermal stability. Additionally, the luminescence of CholEu(fod)4/PSU presented a strong temperature dependence with a ratiometric thermal behavior.

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Temperature Dependence of Self-Diffusion in Cr2O3 from First Principles

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b03218 ◽

2019 ◽

Vol 123 (36) ◽

pp. 22139-22150 ◽

Cited By ~ 1

Author(s):

Bharat K. Medasani ◽

Maria L. Sushko ◽

Kevin M. Rosso ◽

Daniel K. Schreiber ◽

Stephen M. Bruemmer

Keyword(s):

Temperature Dependence ◽

First Principles ◽

Self Diffusion

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First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽

10.1039/c9ra07978e ◽

2019 ◽

Vol 9 (59) ◽

pp. 34158-34165 ◽

Cited By ~ 1

Author(s):

N. Raja ◽

D. Murali ◽

S. V. M. Satyanarayana ◽

M. Posselt

Keyword(s):

Temperature Dependence ◽

Thermodynamic Stability ◽

First Principles ◽

Formation Energy ◽

First Principles Calculations ◽

Reservoir Conditions ◽

Charge States ◽

Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

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Temperature dependence of vacancy concentration and void growth mechanism in Al with constant hydrogen concentration: A first-principles study

Engineering Fracture Mechanics ◽

10.1016/j.engfracmech.2019.106508 ◽

2019 ◽

Vol 216 ◽

pp. 106508

Author(s):

Pengyu Liu ◽

Ryosuke Matsumoto

Keyword(s):

Temperature Dependence ◽

Hydrogen Concentration ◽

Growth Mechanism ◽

Void Growth ◽

First Principles ◽

Vacancy Concentration ◽

First Principles Study

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Effects of Local Heating and Premelting in the Terminal Part of the e+ Track

Materials Science Forum ◽

10.4028/www.scientific.net/msf.733.15 ◽

2012 ◽

Vol 733 ◽

pp. 15-18 ◽

Cited By ~ 5

Author(s):

Dmitry Zvezhinskiy ◽

Sergey V. Stepanov ◽

Vsevolod Byakov ◽

Bożena Zgardzińska

Keyword(s):

Melting Point ◽

Temperature Dependence ◽

Local Heating ◽

Bulk Temperature ◽

Melting Points ◽

Terminal Part ◽

Slowing Down ◽

Positronium Lifetime ◽

Molten Region

The terminal part of the e+ track (the positron blob) is formed during ionization slowing down and subsequent ion-electron recombinations produced by a positron. It releases up to 1 keV of energy, which is converted into heat within few picoseconds. If a bulk temperature of a medium is below, but close enough to its melting point, some region of a substance may melt, yielding a peculiar temperature dependence of the lifetime (LT) spectra. We have estimated properties of the molten region with a help of macroscopic heat con- duction equation and suggested a model describing temperature dependence of the ortho- positronium lifetime in frozen methanol, ethanol, butanol and water close to their melting points.

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