Phase diagrams of epitaxialPb(Zr,Ti)O3ultrathin films from first principles

2009 ◽  
Vol 80 (13) ◽  
Author(s):  
David Sichuga ◽  
I. Ponomareva ◽  
L. Bellaiche
Keyword(s):  
Phase Diagrams ◽  
First Principles

Phase diagrams and mechanical properties of TiC-SiC solid solutions from first-principles

Calphad ◽  
2019 ◽  
Vol 66 ◽  
pp. 101643 ◽  
Author(s):  
N.R. Mediukh ◽  
V.I. Ivashchenko ◽  
P.E.A. Turchi ◽  
V.I. Shevchenko ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Phase Diagrams ◽  
Solid Solutions ◽  
First Principles

scholarly journals Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles

2019 ◽  
Vol 21 (24) ◽  
pp. 12859-12871 ◽  
Author(s):  
Yang Li ◽  
Jie Yang ◽  
Yi-An Zhu ◽  
Zhi-Jun Sui ◽  
Xing-Gui Zhou ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Dft Study ◽  
Surface Phase ◽  
Oxygen Gas

A DFT study of surface phase diagrams of La-based perovskites in equilibrium with oxygen gas.

ChemInform Abstract: A Model to Compute Phase Diagrams in Oxides with Empirical or First- Principles Energy Methods and Application to the Solubility Limits in the CaO-MgO System.

ChemInform ◽  
2010 ◽  
Vol 27 (49) ◽  
pp. no-no
Author(s):  
P. D. TEPESCH ◽  
A. F. KOHAN ◽  
G. D. GARBULSKY ◽  
G. CEDER ◽  
C. COLEY ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Energy Methods

Cohesion, Compound Formation and Phase Diagrams from First Principles

1982 ◽  
Vol 19 ◽  
Author(s):  
A. R. Williams ◽  
C. D. Gelatt ◽  
J. W. D. Connolly ◽  
V. L. Moruzzi
Keyword(s):  
Transition Metal ◽  
Phase Diagrams ◽  
First Principles ◽  
Formation Process ◽  
Energy Band ◽  
Empirical Formula ◽  
Heats Of Formation ◽  
Disordered Materials ◽  
Compound Formation ◽  
Self Consistent

ABSTRACTThe physical picture of cohesion and compound formation provided by parameter-free, self-consistent, energy-band calculations will be described. For transition-metal elements, the calculations allow us to “see” which electrons are holding the solid together and which are holding it apart. For compounds, calculated heats of formation agree well with available measurements and are in general agreement with those given by Miedema's empirical formula. (The agreement with Miedema is paradoxical, in that Miedema's conception of the formation process differs qualitatively from ours.) Preliminary, but very encouraging, results of efforts to extend the analysis to disordered materials and to the calculation of phase diagrams are described.

First-Principles Theory of Alloy Phase Diagrams

1988 ◽  
Vol 141 ◽  
Author(s):  
Alex Zunger ◽  
L. G. Ferreira ◽  
S.-H. Wei
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
Low Temperatures ◽  
Local Density ◽  
Cluster Variation Method ◽  
Variation Method ◽  
Interaction Energies ◽  
Ordered Structures ◽  
Cluster Variation ◽  
Dependent Interaction

AbstractTemperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.

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