Thermodynamic Properties of the Nd-Bi System Via Emf Measurements, DFT Calculations, and CALPHAD Modeling

2021 ◽  
Author(s):  
Sanghyeok Im ◽  
Shun-Li Shang ◽  
Nathan D. Smith ◽  
Timothy Lichtenstein ◽  
Hui Sun ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Emf Measurements ◽  
Calphad Modeling

Thermodynamic properties of the Nd-Bi system via emf measurements, DFT calculations, machine learning, and CALPHAD modeling

2021 ◽  
pp. 117448
Author(s):  
Sanghyeok Im ◽  
Shun-Li Shang ◽  
Nathan D. Smith ◽  
Adam M. Krajewski ◽  
Timothy Lichtenstein ◽  
...  
Keyword(s):  
Machine Learning ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Emf Measurements ◽  
Calphad Modeling

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

2021 ◽  
Author(s):  
Anna Agnieszka Hoser ◽  
Marcin Sztylko ◽  
Damian Trzybiński ◽  
Anders Østergaard Madsen
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Diffraction Data ◽  
Molecular Crystals ◽  
Low Frequency ◽  
X Ray Diffraction ◽  
X Ray ◽  
Efficient Approach

A framework for estimation of thermodynamic properties for molecular crystals via refinement of frequencies from DFT calculations against X-ray diffraction data is presented. The framework provides an efficient approach to...

Thermodynamic properties of Gd-Bi alloys determined by emf measurements in LiCl-KCl-GdCl3 electrolyte

2021 ◽  
pp. 161229
Author(s):  
Stephanie Castro Baldivieso ◽  
Nathan D. Smith ◽  
Sanghyeok Im ◽  
Hojong Kim
Keyword(s):  
Thermodynamic Properties ◽  
Emf Measurements

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Thermodynamic Study of Tl6SBr4 Compound and Some Regularities in Thermodynamic Properties of Thallium Chalcohalides

2017 ◽  
Vol 2017 ◽  
pp. 1-9 ◽  
Author(s):  
Dunya Mahammad Babanly ◽  
Qorkhmaz Mansur Huseynov ◽  
Ziya Saxaveddin Aliev ◽  
Dilgam Babir Tagiyev ◽  
Mahammad Baba Babanly
Keyword(s):  
Phase Diagram ◽  
Thermodynamic Properties ◽  
Thermodynamic Functions ◽  
Chemical Bonding ◽  
Electromotive Force ◽  
Solid Phase ◽  
Thermodynamic Study ◽  
Degree Of Ionization ◽  
Emf Measurements ◽  
Concentration Cells

The solid-phase diagram of the Tl-TlBr-S system was clarified and the fundamental thermodynamic properties of Tl6SBr4 compound were studied on the basis of electromotive force (EMF) measurements of concentration cells relative to a thallium electrode. The EMF results were used to calculate the relative partial thermodynamic functions of thallium in alloys and the standard integral thermodynamic functions (-ΔfG0, -ΔfH0, and S0298) of Tl6SBr4 compound. All data regarding thermodynamic properties of thallium chalcogen-halides are generalized and comparatively analyzed. Consequently, certain regularities between thermodynamic functions of thallium chalcogen-halides and their binary constituents as well as degree of ionization (DI) of chemical bonding were revealed.

Optical and nonlinear optical properties of Ln(Tp)2, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study

2019 ◽  
Vol 43 (36) ◽  
pp. 14377-14389 ◽  
Author(s):  
Douniazed Hannachi ◽  
Mohamed Fahim Haroun ◽  
Ahlem Khireddine ◽  
Henry Chermette
Keyword(s):  
Optical Properties ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Rare Earths ◽  
Magnetic Moment ◽  
Nonlinear Optical ◽  
Dft Study ◽  
Dynamic Polarizability ◽  
Td Dft ◽  
Borate Complexes

DFT calculations of electronic, structural, thermodynamic properties, magnetic moment, static and dynamic polarizability and hyperpolarizability of Ln(Tp)2 (Ln = rare earths, Tp = ring-unsubstituted tris(pyrazolyl)borate) complexes.

Ab Initio Study of Phase Stability for (Mg1-xAlx)2Sn Alloys

2005 ◽  
Vol 488-489 ◽  
pp. 253-256
Author(s):  
Kewu Bai ◽  
Ping Wu
Keyword(s):  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Stability ◽  
Lithium Batteries ◽  
Anode Materials ◽  
Principal Component ◽  
Industrial Applications ◽  
Ab Initio Study ◽  
Corrosion Performance ◽  
Rechargeable Lithium Batteries

Mg2Sn is a well known anode material used in rechargeable lithium batteries, and a principal component of low melting tin-based alloys. In order to improve its anodic as well as anti corrosion performance, alloying of selected metals like aluminum into Mg2Sn was recommended in the literature. In this research,phase stability of a series of tin based (MgxAl1-x)2Sn alloys was studied by DFT calculations. Structural and thermodynamic properties of Al in Mg2Sn was disclosed, which may be of interest to the design of new anode materials or low melting alloys for industrial applications

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