First Principles Study of Phase Stability in The Al-Ti System

1990 ◽  
Vol 186 ◽  
Author(s):  
M. Asta ◽  
M. Sluiter ◽  
Prabhakar P. Singh ◽  
D. de Fontaine ◽  
T. Hong ◽  
...  
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Tetragonal Distortion ◽  
Low Density ◽  
First Principles Study ◽  
Ternary Additions ◽  
Very High

Due to its technological importance, the Al-Ti system has received much attention lately. For example, TiAl3 (as well as TiAl) has a low density and very high elevatedtemperature strength. However, this compound forms in the tetragonal D022 structure which has low ductility. Recent studies [1,2] have tried to understand the role of tetragonal distortion and the effect of ternary additions [3] in stablizing the D022 relative to the L12.

Phase Stability and Role of Ternary Additions on Electronic and Mechanical Properties of Aluminum Intermetallics

1990 ◽  
Vol 213 ◽  
Author(s):  
A.J. Freeman ◽  
T. Hong ◽  
W. Lin ◽  
Jian-Hua Xu
Keyword(s):  
Mechanical Properties ◽  
Phase Stability ◽  
First Principles ◽  
Local Density ◽  
Electronic Charge ◽  
Intermetallic Alloys ◽  
Phase Boundaries ◽  
Bonding Properties ◽  
Ternary Additions

ABSTRACTFirst principles total energy local density method have addressed the problems of (i) bonding, cohesion and phase stability and (ii) the role of ternary additions, anti-phase boundaries (APB's) and other faults in determining the structural, electronic and mechanical properties of aluminum intermetallic alloys. A key goal has been to attempt to understand, at the electronic level, fundamental quantities that may be related to the crucial brittleness vs. ductility issue in high temperature Ni and Ti and other aluminides. Other contrasts between observed ductility properties of related systems (e.g., NiAl and RuAl) are related to their differing electronic and bonding properties, particularly the nature of p-d hybridization and the directional properties of their electronic charge distrubutions - especially for states near the Fermi energy.

First-principles study of phase stability and elastic properties in metastable Ti-Mo alloys with cluster structure

2018 ◽  
Vol 45 (1) ◽  
pp. 26-34 ◽  
Author(s):  
Mingjia Li ◽  
Xiaohua Min ◽  
Fei Ye ◽  
Ping Li ◽  
Congqian Cheng ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Phase Stability ◽  
First Principles ◽  
Cluster Structure ◽  
First Principles Study

Pressure dependent phase stability transformations of GaS: A first principles study

2010 ◽  
Vol 13 (4) ◽  
pp. 295-297 ◽  
Author(s):  
Bin Wen ◽  
Roderick Melnik ◽  
Shan Yao ◽  
Tingju Li
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
First Principles Study
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