First-principles study of structural, mechanical, and electronic properties of typical iron-containing phases in Al-Cu alloys under different pressures

2019 ◽  
Vol 555 ◽  
pp. 112-117
Author(s):  
Dongsheng Xie ◽  
Hongmin Guo ◽  
Xiangjie Yang ◽  
Tengfei Ma
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Cu Alloys

A first-principles study of the structural, mechanical and electronic properties of precipitates of Al2Cu in Al–Cu alloys

2018 ◽  
Vol 20 (2) ◽  
pp. 967-976 ◽  
Author(s):  
Y. F. Ouyang ◽  
H. M. Chen ◽  
X. M. Tao ◽  
F. Gao ◽  
Q. Peng ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Cu Alloys ◽  
Formation Enthalpies

The formation enthalpies of precipitates of Al–Cu are all negative, suggesting that they are all thermodynamically stable.

First-principles study of two-dimensional bilayer GaN: structure, electronic properties and temperature effect

2019 ◽  
Vol 58 (SC) ◽  
pp. SCCB35 ◽  
Author(s):  
Tomoe Yayama ◽  
Anh Khoa Augustin Lu ◽  
Tetsuya Morishita ◽  
Takeshi Nakanishi
Keyword(s):  
Temperature Effect ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Study

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

First-principles study of cobalt silicide nanosheet and nanotubes: Stability and electronic properties

2009 ◽  
Vol 41 (10) ◽  
pp. 1795-1799 ◽  
Author(s):  
Tao He ◽  
Hongyu Zhang ◽  
Zhenhai Wang ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Cobalt Silicide ◽  
First Principles Study

First principles study of the electronic properties of twinned SiC nanowires

2010 ◽  
Vol 13 (1) ◽  
pp. 185-191 ◽  
Author(s):  
Zhiguo Wang ◽  
Shengjie Wang ◽  
Chunlai Zhang ◽  
Jingbo Li
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Sic Nanowires
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