scholarly journals First-principles study of decomposition mechanisms of Mg(BH4)2·2NH3 and LiMg(BH4)3·2NH3

RSC Advances ◽  
2017 ◽  
Vol 7 (49) ◽  
pp. 31027-31032 ◽  
Author(s):  
Xiaowei Chen ◽  
Renquan Li ◽  
Guanglin Xia ◽  
Hongsheng He ◽  
Xiuqing Zhang ◽  
...  
Keyword(s):  
Diffusion Barrier ◽  
First Principles ◽  
First Principles Study ◽  
Decomposition Mechanisms

Compared to that of Mg(BH4)2·2NH3, LiMg(BH4)3·2NH3 has a relatively high NH3 diffusion barrier and H2 formation barrier.

Beryllium carbide as diffusion barrier against Cu: First-principles study

2020 ◽  
Vol 29 (1) ◽  
pp. 016601 ◽  
Author(s):  
Hua-Liang Cao ◽  
Xin-Lu Cheng ◽  
Hong Zhang
Keyword(s):  
Diffusion Barrier ◽  
First Principles ◽  
First Principles Study

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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

First-principles study of cubane-type ZnO: Another ZnO polymorph [Chem. Phys. Lett. 557 (2013) 102]

2013 ◽  
Vol 568-569 ◽  
pp. 202
Author(s):  
Shengli Zhang ◽  
Yonghong Zhang ◽  
Shiping Huang ◽  
Peng Wang ◽  
Huiping Tian
Keyword(s):  
First Principles ◽  
Chem Phys ◽  
First Principles Study
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