scholarly journals Insight into structural stability and helium diffusion behavior of Fe–Cr alloys from first-principles

RSC Advances ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 3277-3292 ◽  
Author(s):  
Lei Wan ◽  
Qingqing Wang ◽  
Xiaoqiu Ye ◽  
Xingzhong Cao ◽  
Shuoxue Jin ◽  
...  
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Diffusion Behavior ◽  
Insight Into ◽  
First Principles Method ◽  
Helium Diffusion

We have performed the first-principles method to study the structural stability and helium diffusion behavior of Fe–Cr alloys.

scholarly journals Effects of Mo alloying on stability and diffusion of hydrogen in the Nb16H phase: a first-principles investigation

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19495-19500 ◽  
Author(s):  
Dianhui Wang ◽  
Yang Wu ◽  
Zhenzhen Wan ◽  
Feng Wang ◽  
Zhongmin Wang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Structural Stability ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Elastic Band ◽  
Diffusion Behavior ◽  
Band Method ◽  
And Diffusion ◽  
Diffusion Of Hydrogen

First-principles calculations and climbing-image nudged elastic band method were used to investigate the effects of Mo alloying on the structural stability, mechanical properties, and hydrogen-diffusion behavior of Nb.

scholarly journals Retention and diffusion of transmutation H and He atoms in Be12Ti: first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (62) ◽  
pp. 35735-35743 ◽  
Author(s):  
Xiaolu Zhu ◽  
Canglong Wang ◽  
Jiajia Liu ◽  
Xingming Zhang ◽  
Huiqiu Deng ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Diffusion Behavior ◽  
Work First ◽  
And Diffusion ◽  
Insight Into

In this work, first-principles calculations were conducted to gain insight into the retention and diffusion behavior of transmutation H and He atoms in Be12Ti.

scholarly journals First-principles structural stability in the strontium–titanium–oxygen system

2006 ◽  
Vol 86 (15) ◽  
pp. 2283-2292 ◽  
Author(s):  
O. Le Bacq ◽  
E. Salinas ◽  
A. Pisch ◽  
C. Bernard ◽  
A. Pasturel
Keyword(s):  
Structural Stability ◽  
First Principles ◽  
Oxygen System
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