Surface phase stability diagram for Pd deposits on Ni(110): A first-principles theoretical study

2001 ◽  
Vol 64 (8) ◽  
Author(s):  
J.-S. Filhol ◽  
D. Simon ◽  
P. Sautet
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Theoretical Study ◽  
Stability Diagram ◽  
Surface Phase ◽  
Phase Stability Diagram

First-principles studies of polar perovskite KTaO3 surfaces: structural reconstruction, charge compensation, and stability diagram

2018 ◽  
Vol 20 (27) ◽  
pp. 18515-18527 ◽  
Author(s):  
Yaqin Wang ◽  
Jianli Cheng ◽  
Maziar Behtash ◽  
Wu Tang ◽  
Jian Luo ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Charge Compensation ◽  
Stability Diagram ◽  
First Principles Calculations ◽  
Surface Phase ◽  
Phase Stability Diagram

First-principles calculations predict a surface phase stability diagram for the polar perovskite KTaO3.

Phase stability diagram program for personal computers

Calphad ◽  
1988 ◽  
Vol 12 (2) ◽  
pp. 185-190 ◽  
Author(s):  
W.C. Russell ◽  
N. Shah ◽  
H. Alan Fine
Keyword(s):  
Phase Stability ◽  
Stability Diagram ◽  
Personal Computers ◽  
Phase Stability Diagram

Influence of Interfaces on the Phase Stability in Nanostructured Thin Film Multilayers

2002 ◽  
Vol 727 ◽  
Author(s):  
G.B. Thompson ◽  
R. Banerjee ◽  
S.A. Dregia ◽  
H.L. Fraser
Keyword(s):  
Thin Film ◽  
Phase Stability ◽  
Interfacial Energy ◽  
Structural Component ◽  
Volume Fraction ◽  
Stability Diagram ◽  
Dislocation Network ◽  
Classical Thermodynamic ◽  
Nanostructured Thin Film ◽  
Phase Stability Diagram

AbstractNanostructured thin film multilayers, comprising of alternating A/B layers, can exhibit metastable structures in one or both layers. From a classical thermodynamic viewpoint, the reduction interfacial energy is primarily responsible for this stabilizing effect. Based on this idea, a model has been constructed in which phase stability regions are represented as functions of both the bilayer thickness and volume fraction of the one the layers. Applying this classical thermodynamic model to a single, previously reported hcp to bcc transformation in Zr for Zr/Nb multilayers, a phase stability diagram was proposed. Various Zr/Nb multilayers with different bilayer thicknesses and volume fractions have been sputtered deposited. hcp to bcc transformations in the Zr layer were confirmed by x-ray and electron diffraction. Furthermore the Zr/Nb stability diagram predicted a novel hcp Nb phase which was subsequently verified experimentally. Using Zr/Nb as a guide, a similar phase stability diagram was constructed and experimentally determined for Ti/Nb multilayers. For each multilayer system, the reduction in interfacial energy was calculated from the experimentally determined diagram. These values were then compared to estimations of the structural component of the interfacial energy. The structural component was based on the energy per unit area of a misfit dislocation network constructed by an o-lattice. This simple assesment suggests that the reduction of the structural component of the interfacial energy is sufficient to drive the transformation.

First-principles equation of state and phase stability of niobium pentoxide

2014 ◽  
Vol 81 ◽  
pp. 133-140 ◽  
Author(s):  
C. Valencia-Balvín ◽  
S. Pérez-Walton ◽  
G.M. Dalpian ◽  
J.M. Osorio-Guillén
Keyword(s):  
Equation Of State ◽  
Phase Stability ◽  
First Principles ◽  
Niobium Pentoxide

Phase stability, Debye temperature and hardness of semiconducting manganese tetraboride MnB4: First-principles investigations

2017 ◽  
Vol 31 (20) ◽  
pp. 1750131 ◽  
Author(s):  
Ming-Min Zhong ◽  
Cheng Huang ◽  
Chun-Ling Tian
Keyword(s):  
Debye Temperature ◽  
Phase Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
Structural Features ◽  
High Melting Point ◽  
Fundamental Understanding ◽  
New Perspective ◽  
The Relationship ◽  
Good Agreement

First-principles investigations are employed to provide a fundamental understanding of the structural features, phase stability, mechanical properties, Debye temperature, and hardness of manganese tetraboride. Eight candidate structures of known transition-metal tetraborides are chosen to probe. The calculated lattice parameters, elastic properties, Poisson’s ratio, and [Formula: see text] ratio are derived. It is observed that the monoclinic structure with [Formula: see text] symmetry (MnB4–MnB4) is the most stable in energy. The mechanical and thermodynamic stabilities of seven possible phases are confirmed by the calculated elastic constants and formation enthalpy. Moreover, the analysis on density of states demonstrates semiconducting behavior of MnB4–MnB4 and different metallic behaviors of other phases. The estimated hardness of MnB4–MnB4 is 38.3 GPa, which is in good agreement with experimental value. Furthermore, the relationship between hardness and Debye temperature is investigated and verifies that MnB4–MnB4 is a newly potential semiconducting ultrahard material with high melting point. It provides a new perspective of searching for semiconducting superhard materials to be applied in extreme conditions.

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