First-principles study of Si and Mg segregation in grain boundaries in Al and Cu: application of local-energy decomposition

2015 ◽  
Vol 50 (21) ◽  
pp. 6864-6881 ◽  
Author(s):  
Hao Wang ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Yoshinori Shiihara
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
Energy Decomposition ◽  
First Principles Study

Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

2017 ◽  
Vol 25 (7) ◽  
pp. 075003 ◽  
Author(s):  
Tomoyuki Tamura ◽  
Masayuki Karasuyama ◽  
Ryo Kobayashi ◽  
Ryuichi Arakawa ◽  
Yoshinori Shiihara ◽  
...  
Keyword(s):  
Machine Learning ◽  
Grain Boundaries ◽  
First Principles ◽  
Local Energy ◽  
First Principles Calculations

1002 First-Principles Analysis of Local Energy and Local Stress : Applications to Metallic Grain Boundaries and Defects

2012 ◽  
Vol 2012.25 (0) ◽  
pp. 492-493
Author(s):  
Masanori KOHYAMA ◽  
Hao WANG ◽  
Shingo TANAKA ◽  
Yoshinori SHIIHARA ◽  
Shoji ISHIBASHI
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Local Stress ◽  
Local Energy

scholarly journals First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

2009 ◽  
Vol 73 (8) ◽  
pp. 559-565
Author(s):  
Ru-Zhi Wang ◽  
Masanori Kohyama ◽  
Shingo Tanaka ◽  
Tomoyuki Tamura ◽  
Shoji Ishibashi
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Interfacial Bonding ◽  
First Principles Study ◽  
The Stability

First-principles study on the interaction of H interstitials with grain boundaries inα- andγ-Fe

2011 ◽  
Vol 84 (14) ◽  
Author(s):  
Yaojun A. Du ◽  
Lars Ismer ◽  
Jutta Rogal ◽  
Tilmann Hickel ◽  
Jörg Neugebauer ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
First Principles Study

Interstitial iron impurities at grain boundaries in silicon: A first-principles study

2015 ◽  
Vol 91 (3) ◽  
Author(s):  
Benedikt Ziebarth ◽  
Matous Mrovec ◽  
Christian Elsässer ◽  
Peter Gumbsch
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
First Principles Study
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