Electronic, elastic, mechanical and anisotropic response of W3XC2 (X: Si, Ge and Al) alloys via first-principles

2022 ◽  
pp. 114648
Author(s):  
E. Güler ◽  
M. Güler ◽  
Ş. Uğur ◽  
A. Özdemir ◽  
G. Uğur
Keyword(s):  
First Principles ◽  
Al Alloys

scholarly journals First-principles generated mechanical property database for multi-component Al alloys: Focusing on Al-rich corner

2017 ◽  
Vol 53 (1) ◽  
pp. 1-7 ◽  
Author(s):  
J. Wang ◽  
Y. Du ◽  
X. Tao ◽  
Y. Ouyang ◽  
L. Zhang ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Linear Thermal Expansion ◽  
Elastic Stiffness ◽  
Debye Model ◽  
Al Alloys ◽  
Processing Route ◽  
Temperature Dependent ◽  
Polycrystalline Aggregates ◽  
Strain Stress

Systematic first-principles calculations of the single crystal elastic stiffness constants (cij?s) and the polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E) have been performed for series binary and ternary Al compounds at 0 K. In addition, the temperature-dependent elastic properties for some technologically important phases are calculated. The cij?s are calculated by means of an efficient strain-stress method. Phonon density of states or Debye model is employed to calculate the linear thermal expansion, which is then used to calculate the temperature dependence of elastic properties. The calculated temperature-dependent elastic properties are compiled in the format of CALPHAD (CALculation of PHAse Diagram) type formula. The presently computed elastic properties for Al compounds are needed for simulation of microstructure evolution of commercial Al alloys during series of processing route.

Elastic properties of long periodic stacking ordered phases in Mg-Gd-Al alloys: A first-principles study

2018 ◽  
Vol 98 ◽  
pp. 18-27 ◽  
Author(s):  
Hongyeun Kim ◽  
William Yi Wang ◽  
Shun-Li Shang ◽  
Laszlo J. Kecskes ◽  
Kristopher A. Darling ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Al Alloys ◽  
First Principles Study ◽  
Ordered Phases

Effects of Solute Atoms on 9R Phase Stabilization in High-Performance Al Alloys: A First-Principles Study

JOM ◽  
2019 ◽  
Vol 71 (6) ◽  
pp. 2047-2053 ◽  
Author(s):  
Zhipeng Wang ◽  
Qihong Fang ◽  
Touwen Fan ◽  
Dongchu Chen ◽  
Bin Liu ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Al Alloys ◽  
First Principles Study ◽  
Phase Stabilization ◽  
Solute Atoms

Effects of finite temperature on the surface energy in Al alloys from first-principles calculations

2019 ◽  
Vol 479 ◽  
pp. 499-505
Author(s):  
Zhipeng Wang ◽  
Dongchu Chen ◽  
Qihong Fang ◽  
Hong Chen ◽  
Touwen Fan ◽  
...  
Keyword(s):  
Surface Energy ◽  
First Principles ◽  
Finite Temperature ◽  
Al Alloys ◽  
First Principles Calculations

First-principles predictions for stabilizations of multilayer nanotwins in Al alloys at finite temperatures

2019 ◽  
Vol 783 ◽  
pp. 765-771 ◽  
Author(s):  
T.W. Fan ◽  
Z.P. Wang ◽  
J.J. Lin ◽  
D.C. Chen ◽  
Q.H. Fang ◽  
...  
Keyword(s):  
First Principles ◽  
Al Alloys

First-Principles study on the nucleation of precipitates in ternary Al alloys doped with Sc, Li, Zr, and Ti elements

2020 ◽  
Vol 526 ◽  
pp. 146455
Author(s):  
Sha-sha Li ◽  
Lu Li ◽  
Jie Han ◽  
Chu-tian Wang ◽  
Yu-qin Xiao ◽  
...  
Keyword(s):  
First Principles ◽  
Al Alloys ◽  
First Principles Study

Stress/strain aging mechanisms in Al alloys from first principles

2014 ◽  
Vol 24 (7) ◽  
pp. 2130-2137 ◽  
Author(s):  
Kang LUO ◽  
Bing ZANG ◽  
Shang FU ◽  
Yong JIANG ◽  
Dan-qing YI
Keyword(s):  
First Principles ◽  
Strain Aging ◽  
Al Alloys ◽  
Stress Strain ◽  
Aging Mechanisms
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