[P59] Experimental investigation and thermodynamic analysis of the Sc-Ni system supplemented with first-principles calculations

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 393
Author(s):  
Zhaoping Cao ◽  
Shuhong Liu ◽  
Xu Fang ◽  
Kaiming Cheng ◽  
Qiannan Gao ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
First Principles Calculations

Experimental investigation and thermodynamic analysis of the Sc–Ni system supplemented with first-principles calculations

2014 ◽  
Vol 586 ◽  
pp. 30-39 ◽  
Author(s):  
Zhaoping Cao ◽  
Shuhong Liu ◽  
Xu Fang ◽  
Kaiming Cheng ◽  
Qiannan Gao ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
First Principles Calculations

Experimental Investigation and First-Principles Calculations of a Ni3Se4 Cathode Material for Mg-Ion Batteries

2020 ◽  
Vol 12 (8) ◽  
pp. 9316-9321 ◽  
Author(s):  
Luyao Wei ◽  
Ruqian Lian ◽  
Yingying Zhao ◽  
Yuan Meng ◽  
Li He ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Cathode Material ◽  
First Principles ◽  
First Principles Calculations

Thermodynamic Analysis of Steels by Incorporating First-Principles Calculations into the CALPHAD Approach

2007 ◽  
Vol 539-543 ◽  
pp. 2413-2418 ◽  
Author(s):  
Hiroshi Ohtani ◽  
N. Hanaya ◽  
Mitsuhiro Hasebe
Keyword(s):  
Phase Diagrams ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
Experimental Information ◽  
Full Potential ◽  
Calphad Approach ◽  
First Principles Calculations ◽  
Plane Wave Method ◽  
Ternary Phase Diagrams ◽  
High Degree

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.

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

2007 ◽  
Vol 561-565 ◽  
pp. 1899-1902 ◽  
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.

Thermodynamic analysis of the Fe–Ti–P ternary system by incorporating first-principles calculations into the CALPHAD approach

Calphad ◽  
2006 ◽  
Vol 30 (2) ◽  
pp. 147-158 ◽  
Author(s):  
Hiroshi Ohtani ◽  
Naoko Hanaya ◽  
Mitsuhiro Hasebe ◽  
Shin-ichi Teraoka ◽  
Masayuki Abe
Keyword(s):  
Ternary System ◽  
Thermodynamic Analysis ◽  
First Principles ◽  
Calphad Approach ◽  
First Principles Calculations
Sign in / Sign up

Export Citation Format

Share Document