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

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.

scholarly journals Site Occupancies in Ternary C15 Ordered Laves Phases

1996 ◽  
Vol 460 ◽  
Author(s):  
P. G. Kotula ◽  
I. M. Anderson ◽  
F. Chu ◽  
D. J. Thoma ◽  
J. Bentley ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Phase Diagrams ◽  
First Principles ◽  
Site Occupancy ◽  
Electronic Structure Calculations ◽  
Laves Phase ◽  
Laves Phases ◽  
Structure Calculations

ABSTRACTSite occupancies in three C15-structured AB2(X) Laves phases have been determined with Atom Location by CHanneling Enhanced MIcroanalysis (ALCHEMI). In NbCr2(V), the results are consistent with exclusive site occupancies of Nb for the A sublattice and Cr and V for the A sublattice. The B-site occupancy of V can be interpreted in terms of electronic structure. In NbCr2(Ti), the results are consistent with Ti partitioning mostly to the A sites with some anti-site defects likely. In HfV2(Nb), the results are consistent with Nb partitioning between the A and A sites. The results of the ALCHEMI analyses of these ternary C15 Laves phase materials are discussed with respect to previously determined phase diagrams and first-principles total energy and electronic structure calculations.

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

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

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

Point defects and Zn-doping in defective Laves phase C15 MgCu2: A first-principles study

2016 ◽  
Vol 122 ◽  
pp. 159-166 ◽  
Author(s):  
Jie Zheng ◽  
Xiao Tian ◽  
Lin Shao ◽  
Xiong-Ze Pan ◽  
Ping-Ying Tang ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Laves Phase ◽  
Zn Doping ◽  
First Principles Study

Phase Stability of the Sigma Phase in Fe-Cr Based Alloys

1995 ◽  
Vol 408 ◽  
Author(s):  
Marcel Il. F ◽  
Sluiter. Koivan Esfurjani ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Total Energy ◽  
Phase Stability ◽  
First Principles ◽  
Finite Temperature ◽  
Sigma Phase ◽  
Complex Structure ◽  
Unit Cell ◽  
Energy Calculations ◽  
Cluster Variation ◽  
The Stability

AbstractThe FeCr sigma phase is a good example of a complex structure: it. has 30 atoms in the unit cell and 5 inequivalent lattice sites, and it belongs to the class of tetrahedrally close packed structures, also known as Frank-Kaspar structures. So far. such structures have riot been treated within a first-principles statistical thermodynamics framework. It will be shown that dtlme to advances in algorithms and hardware important features of the phase stability of complex phases can be computed. The factors which affect the stability of the sigma phase have been studied using carefully selected supercells for electronic total energy calculations. cluster variation calc:ulations in the tet.rahedron approximation were performed to evaluate the effect of partial disorder and of finite temperature. The preferred occupancy of the 5 lattice sites has been investigated and is compared with experimental determinations.

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