Thermodynamic Analysis of Li-Intercalated Graphite by First-Principles Calculations with Vibrational and Configurational Contributions

A thermodynamic analysis of the Fe−M−P (M = Nb, Ti) ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, thermodynamic properties of orthorhombic anti-PbCl2-type FeMP were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe−M−P ternary phase diagrams whose contents are uncertain so far were calculated with a high degree of probability. Phase diagrams for high-purity ferritic stainless steels obtained following the same procedure are also presented.

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Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl)imide intercalated graphite with first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp01468j ◽

2018 ◽

Vol 20 (20) ◽

pp. 14124-14132 ◽

Cited By ~ 8

Author(s):

Chol-Jun Yu ◽

Un-Song Ri ◽

Gum-Chol Ri ◽

Jin-Song Kim

Keyword(s):

Electrochemical Properties ◽

First Principles ◽

First Principles Calculations ◽

Activation Barriers ◽

Intercalated Graphite ◽

Formation Energies

The formation energies of TFSI–Cn GICs, electrode voltages, and activation barriers for TFSI migration are obtained with first-principles calculations.

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Thermodynamic Analysis of the Fe-Mn-P Ternary Phase Diagram by Combining the First-Principles and CALPHAD Methods

Materials Science Forum ◽

10.4028/www.scientific.net/msf.561-565.1899 ◽

2007 ◽

Vol 561-565 ◽

pp. 1899-1902 ◽

Cited By ~ 7

Author(s):

T. Tokunaga ◽

N. Hanaya ◽

Hiroshi Ohtani ◽

Mitsuhiro Hasebe

Keyword(s):

Experimental Data ◽

Phase Diagram ◽

Ternary System ◽

Thermodynamic Analysis ◽

First Principles ◽

Binary Systems ◽

Ternary Phase ◽

Ternary Phase Diagram ◽

First Principles Calculations ◽

The Enthalpy Of Formation

A thermodynamic analysis of the Fe-Mn-P ternary system has been carried out using the CALPHAD method. Among the three binary systems relevant to this ternary phase diagram, the thermodynamic parameters of the Mn-P binary system were evaluated in this study. The enthalpy of formation of the binary phosphides obtained from our first-principles calculations was utilized in the present analysis to compensate for the lack of available experimental data. The thermodynamic descriptions of the Fe-Mn and Fe-P binary systems were taken from previous studies. The phase equilibria in the Fe-Mn-P ternary system were analysed based on the experimental data on the phase boundaries. The calculated phase diagrams are in agreement with the experimental results.

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Phase evolution of electrochemically potassium intercalated graphite

Journal of Materials Chemistry A ◽

10.1039/d0ta12607a ◽

2021 ◽

Author(s):

Hiroo Onuma ◽

Kei Kubota ◽

Shotaro Muratsubaki ◽

Wataru Ota ◽

Maxim Shishkin ◽

...

Keyword(s):

First Principles ◽

Graphite Electrode ◽

Phase Evolution ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Intercalated Graphite ◽

Evolution Behavior

The phase evolution behavior of electrochemically K-intercalated graphite is examined by operando X-ray diffraction and first-principles calculations in comparison to that of a Li system based upon optimizing the graphite electrode and electrolyte conditions for analysis.

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