First-principles calculation of L10-disorder phase diagram in FePt system within the first and second nearest neighbor pair interaction energies

Calphad ◽  
2002 ◽  
Vol 26 (4) ◽  
pp. 583-589 ◽  
Author(s):  
Y. Chen ◽  
S. Iwata ◽  
T. Mohri
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
Nearest Neighbor ◽  
Pair Interaction ◽  
First Principles Calculation ◽  
Interaction Energies ◽  
Neighbor Pair

First-Principles Calculation for Improving Room Temperature Ductility of B2-NiAl by Fe

2011 ◽  
Vol 327 ◽  
pp. 94-99
Author(s):  
Yu Xiang Lu ◽  
Guo Liang Qi ◽  
Liang Cheng
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Nearest Neighbor ◽  
Function Theory ◽  
Population Analysis ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Room Temperature Ductility ◽  
The Impact

Generalized gradient approximation (GGA) of the density function theory (DFT) was applied to calculate many properties including density of states, population analysis and electron density in NiAl and NiAl(Fe) to investigate the mechanism of improving room temperature ductility of B2-NiAl by Fe. It was shown that the strong bond to Al p and Ni d hybridization, which leads to the embrittlement of B2-NiAl at room temperature. Addition of Fe, which is beneficial to improve ambient ductility of B2-NiAl, weakens the impact of the bond to Al p and Ni d hybridization and enhances the interaction among next-nearest-neighbor Ni atoms to make the charge distribution uniform along <100>.

scholarly journals Compression and phase diagram of lithium hydrides at elevated pressures and temperatures by first-principles calculation

2016 ◽  
Vol 49 (35) ◽  
pp. 355305 ◽  
Author(s):  
Yang M Chen ◽  
Xiang R Chen ◽  
Qiang Wu ◽  
Hua Y Geng ◽  
Xiao Z Yan ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculation ◽  
Elevated Pressures

Experimental determination of pair interaction energies in aCoPt3single crystal and phase-diagram calculations

2000 ◽  
Vol 61 (22) ◽  
pp. 14975-14983 ◽  
Author(s):  
E. Kentzinger ◽  
V. Parasote ◽  
V. Pierron-Bohnes ◽  
J. F. Lami ◽  
M. C. Cadeville ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Experimental Determination ◽  
Pair Interaction ◽  
Interaction Energies

Stable structures and superconductivity of an At–H system at high pressure

2018 ◽  
Vol 20 (38) ◽  
pp. 24783-24789 ◽  
Author(s):  
Ziji Shao ◽  
Yanping Huang ◽  
Defang Duan ◽  
Yanbin Ma ◽  
Hongyu Yu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Orbit Coupling ◽  
First Principles Calculation ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Stable Structures

The phase diagram, electronic properties and superconductivity of an At–H system at high pressure are investigated through first principles calculation considering the effect of spin–orbit coupling (SOC).

scholarly journals Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

2012 ◽  
Vol 48 (1) ◽  
pp. 123-130 ◽  
Author(s):  
C. Tang ◽  
P. Zhou ◽  
D.D. Zhao ◽  
X.M. Yuan ◽  
Y. Tang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
Calculated Phase Diagram ◽  
First Principles Calculation ◽  
Enthalpies Of Formation ◽  
First Principles Calculations ◽  
Self Consistent ◽  
Diagram Approach

The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

Phase diagram of the Cu-Pd surface alloy: A first-principles calculation

1995 ◽  
Vol 51 (24) ◽  
pp. 17910-17915 ◽  
Author(s):  
R. Tétot ◽  
J. Kudrnovský ◽  
A. Pasturel ◽  
V. Drchal ◽  
P. Weinberger
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
Surface Alloy ◽  
First Principles Calculation

THE THERMODYNAMICS OF DILUTE TERNARY AUSTENITE SOLUTIONS

1962 ◽  
Vol 40 (2) ◽  
pp. 202-207 ◽  
Author(s):  
J. S. Kirkaldy ◽  
G. R. Purdy
Keyword(s):  
Nearest Neighbor ◽  
Pair Interaction ◽  
Thermodynamic Activity ◽  
Face Centered Cubic ◽  
Interaction Energies ◽  
Symmetry Relation ◽  
Ternary Solutions ◽  
Face Centered ◽  
Two Parameter ◽  
Parameter Relation

A model based on nearest-neighbor interactions and regular behavior is used to calculate the thermodynamic activity of dilute ternary solutions of austenite (face-centered cubic iron) containing an interstitial and a substitutional component. The results, based on a standard state at infinite dilution, are[Formula: see text]and[Formula: see text]where N1and N2 are the mole fractions of the interstitial and substitutional solutes, respectively, and the [Formula: see text]'s are pair interaction energies. The symmetry relation existing between the coefficients in the above draws attention to a symmetry relation existing for an arbitrary empirical expansion of the activities for dilute solutions. The two-parameter relation for a1 accurately represents the data for Fe–C–Mn, Fe–C–Si, and Fe–C–Ni in the dilute range.

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