Al2(Mg,Ca) phases in Mg–Al–Ca ternary system: First-principles prediction and experimental identification

2006 ◽  
Vol 55 (6) ◽  
pp. 573-576 ◽  
Author(s):  
Yu Zhong ◽  
Jing Liu ◽  
Ron A. Witt ◽  
Yong-ho Sohn ◽  
Zi-Kui Liu
Keyword(s):  
Ternary System ◽  
First Principles ◽  
Experimental Identification

First-principles investigation of structural, elastic, electronic and thermodynamic properties of strongly correlated ternary system: The DFT+U approach

2021 ◽  
Vol 127 ◽  
pp. 105741
Author(s):  
Idris Muhammad Chiromawa ◽  
Amiruddin Shaari ◽  
Razif Razali ◽  
Abdullahi Lawal ◽  
Afiq Radzwan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ternary System ◽  
First Principles ◽  
Strongly Correlated

First-Principles Total Energy Study of NbCr2 + V Laves Phase Ternary System

1998 ◽  
Vol 552 ◽  
Author(s):  
Alim Ormeci ◽  
S. P. Chen ◽  
John M. Wills ◽  
R. C. Albers
Keyword(s):  
Ternary System ◽  
Total Energy ◽  
Density Of States ◽  
First Principles ◽  
Laves Phase ◽  
Full Potential ◽  
Self Consistent ◽  
Substitutional Defects ◽  
Cohesive Energies ◽  
Formation Energies

ABSTRACTThe C15 NbCr2 + V Laves phase ternary system is studied by using a first-principles, self-consistent, full-potential total energy method. Equilibrium lattice parameters, cohesive energies, density of states and formation energies of substitutional defects are calculated. Results of all these calculations show that in the C15 NbCr2 + V compounds, V atoms substitute Cr atoms only.

First-principles Calculation Assisted Thermodynamic Modeling of Ti-Co-Cu Ternary System

2010 ◽  
Vol 26 (4) ◽  
pp. 317-326 ◽  
Author(s):  
Y.J. Yang ◽  
X.M. Tao ◽  
W.J. Zhu ◽  
Z.H. Long ◽  
H.S. Liu ◽  
...  
Keyword(s):  
Ternary System ◽  
Thermodynamic Modeling ◽  
First Principles ◽  
First Principles Calculation

First principles calculation on the newly superhard materials of W-B-C ternary system

2019 ◽  
Vol 301 ◽  
pp. 113705
Author(s):  
Zhengcong Song ◽  
Guofa Mi ◽  
Huannan Ma ◽  
Youchao Wang ◽  
Lei Xu ◽  
...  
Keyword(s):  
Ternary System ◽  
First Principles ◽  
First Principles Calculation ◽  
Superhard Materials

scholarly journals Stability, diffusion, and complex formation of beryllium in wurtzite GaN

2000 ◽  
Vol 639 ◽  
Author(s):  
Sukit Limpijumnong ◽  
Chris G. Van de Walle ◽  
Jörg Neugebauer
Keyword(s):  
Complex Formation ◽  
First Principles ◽  
Formation Energy ◽  
Potential Problem ◽  
Vibrational Modes ◽  
First Principles Calculations ◽  
Experimental Identification ◽  
Donor Character ◽  
Formation Of Complexes

ABSTRACTWe have studied the properties of Be dopants in GaN using first principles calculations. Substitutional Be on a Ga site acts as an acceptor, but interstitial Be poses a potential problem because of its low formation energy and donor character. We study the diffusion of interstitial Be and find it to be highly anisotropic. We also study the formation of complexes between substitutional and interstitial Be, and between substitutional Be and hydrogen. We have calculated the Be-H vibrational modes to aid in experimental identification of such complexes.

scholarly journals Thermodynamic reassessment of Au-Pt-Sn system

2021 ◽  
Author(s):  
Jie-Qiong Hu ◽  
Ming Xie ◽  
Yongtai Chen ◽  
Jiheng Fang ◽  
Qiao Zhang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Composition ◽  
Ternary System ◽  
First Principles ◽  
Catalytic Properties ◽  
Calphad Method ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Equilibrium Structures

Abstract Au-Pt-Sn alloys are a novel class of materials with promising catalytic properties. This study provides updated information on phase equilibrium structures and thermodynamics of the Au-Pt-Sn ternary system. The formation enthalpies of Au-Sn and Pt-Sn binary subsystems were predicted by first principles calculations and these values were further refined by CALPHAD method. The results obtained accurately reproduced the experimental data. The reassessed phase diagram of the Au-Pt-Sn ternary system accurately described the phase composition of several Au-Pt-Sn alloys, which is essential for further modifications of these materials.

scholarly journals First principles total energy study of NbCr{sub 2} + V Laves phase ternary system

1999 ◽  
Author(s):  
A. Ormeci ◽  
S.P. Chen ◽  
J.M. Wills ◽  
R.C. Albers
Keyword(s):  
Ternary System ◽  
Total Energy ◽  
First Principles ◽  
Laves Phase

Chemical State of U in U–N–O Ternary System from First-Principles Calculations

2019 ◽  
Vol 123 (28) ◽  
pp. 17155-17162 ◽  
Author(s):  
Xin Wang ◽  
Rui-Zhi Qiu ◽  
Zhong Long ◽  
Lei Lu ◽  
Yin Hu ◽  
...  
Keyword(s):  
Ternary System ◽  
First Principles ◽  
Chemical State ◽  
First Principles Calculations

First principles search of hard materials within the SiCN ternary system

2004 ◽  
Vol 6 (4) ◽  
pp. 315-323 ◽  
Author(s):  
Emmanuel Betranhandy ◽  
Lois Capou ◽  
Samir F. Matar ◽  
Charbel El-Kfoury
Keyword(s):  
Ternary System ◽  
First Principles ◽  
Hard Materials

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.

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