First-Principles and Thermodynamic Simulation of Elastiс Stress Effect on Energy of Hydrogen Dissolution in Alpha Iron

2018 ◽  
Vol 60 (12) ◽  
pp. 2136-2143
Author(s):  
M. S. Rakitin ◽  
A. A. Mirzoev ◽  
D. A. Mirzaev
Keyword(s):  
First Principles ◽  
Thermodynamic Simulation ◽  
Stress Effect ◽  
Alpha Iron ◽  
Hydrogen Dissolution

MD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron

2018 ◽  
Vol 45 (3) ◽  
pp. 178-185 ◽  
Author(s):  
Meng Zhang ◽  
Xinkai Ding ◽  
Weixiang Peng ◽  
Hongliang Zhang ◽  
Bingjie Wu ◽  
...  
Keyword(s):  
First Principles ◽  
Radiation Resistance ◽  
Md Simulations ◽  
Alpha Iron

Material Consequences of Hydrogen Dissolution in Palladium Alloys Observed from First Principles

2019 ◽  
Vol 123 (36) ◽  
pp. 22158-22171 ◽  
Author(s):  
Peter Psarras ◽  
Ryther Anderson ◽  
Diego A. Gómez-Gualdrón ◽  
Jennifer Wilcox
Keyword(s):  
First Principles ◽  
Palladium Alloys ◽  
Hydrogen Dissolution

Eu2+-Activated Phase-Pure Oxonitridosilicate Phosphor in a Ba–Si–O–N System via Facile Silicate-Assisted Routes Designed by First-Principles Thermodynamic Simulation

2016 ◽  
Vol 55 (17) ◽  
pp. 8750-8757 ◽  
Author(s):  
Young Jun Yun ◽  
Jin Kyu Kim ◽  
Ji Young Ju ◽  
Seul Ki Choi ◽  
Woon Ik Park ◽  
...  
Keyword(s):  
First Principles ◽  
Thermodynamic Simulation ◽  
Phase Pure

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials
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