First-principles study of the crystal structure and equation of state of naphthaline and anthracene

2012 ◽  
Vol 53 (3) ◽  
pp. 417-423 ◽  
Author(s):  
Yu. N. Zhuravlev ◽  
I. A. Fedorov ◽  
M. Yu. Kiyamov
Keyword(s):  
Crystal Structure ◽  
Equation Of State ◽  
First Principles ◽  
First Principles Study

First-principles study of Al–Ni–Y ternary compounds for crystal structure validation

2008 ◽  
Vol 462 (1-2) ◽  
pp. 262-266 ◽  
Author(s):  
Dongwon Shin ◽  
William J. Golumbfskie ◽  
Earle R. Ryba ◽  
Zi-Kui Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Validation ◽  
Ternary Compounds ◽  
First Principles Study

scholarly journals First-principles study of the electric, magnetic, and orbital structure in perovskite ScMnO3

RSC Advances ◽  
2019 ◽  
Vol 9 (4) ◽  
pp. 2143-2151 ◽  
Author(s):  
Guang Song ◽  
Yuting Chen ◽  
Guannan Li ◽  
Benling Gao
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Three Dimensional ◽  
Orbital Structure ◽  
Orbital Ordering ◽  
First Principles Study

The crystal structure and three-dimensional alternating complementary orbital ordering of perovskite ScMnO3.

First-Principles Study on the Structural, Electronic and Elastic Properties of Alloyed Austenite with Co and Ni

2012 ◽  
Vol 503-504 ◽  
pp. 684-687
Author(s):  
Z. Q. Lv ◽  
Z. P. Shi ◽  
Y. Li
Keyword(s):  
Crystal Structure ◽  
Elastic Properties ◽  
First Principles ◽  
Orthorhombic Structure ◽  
Ambient Conditions ◽  
First Principles Study ◽  
Crystal Type ◽  
Cubic Structure ◽  
Alloyed Austenite

The crystal structure of alloyed austenite distorted after Ni and Co replaced Fe. The crystal type of austenite changed from cubic structure to tetragon or orthorhombic structure due to the influence of Co and Ni. The ratio (B/G) for γ-Fe (C) is equal to 2.841, which is higher than that for other alloyed austenite with Co and Ni. The workability of alloyed austenite with Co and Ni are poorer than γ-Fe (C). The formation of alloyed austenite needs more energy than γ-Fe (C) at ambient conditions.

FIRST-PRINCIPLES STUDY ON THE THERMODYNAMIC DEFECT AND CRYSTAL STRUCTURE OF U-12.5 AT% Nb ALLOY

2015 ◽  
Vol 33 (1) ◽  
pp. 175-180 ◽  
Author(s):  
Jin-Tao WANG ◽  
Wen-Li YU ◽  
Tao WANG ◽  
Yu-Ling WANG ◽  
Yun-Liang GAO
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Study
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