First-principles prediction of a low energy edge-reconstruction for zigzag phosphorene nanoribbons

2017 ◽  
Vol 50 (6) ◽  
pp. 065304 ◽  
Author(s):  
XiZhi Shi ◽  
ChaoYu He ◽  
Tao OuYang ◽  
ChunXiao Zhang ◽  
Chao Tang ◽  
...  
Keyword(s):  
First Principles ◽  
Low Energy ◽  
Edge Reconstruction

The Role of Phase Stability in Ductile, Ordered B2 Intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
James R. Morris ◽  
Yiying Ye ◽  
Maja Krcmar ◽  
Chong Long Fu
Keyword(s):  
Phase Stability ◽  
First Principles ◽  
Tensile Ductility ◽  
Stacking Faults ◽  
Low Energy ◽  
First Principles Calculations ◽  
Phase Competition ◽  
Transformation Pathway ◽  
Shape Memory Materials

AbstractWe discuss the underlying atomistic mechanism for experimentally observed large tensile ductility in various strongly ordered B2 intermetallic compounds. First-principles calculations demonstrate that all of the compounds exhibit little energy differences between the B2, B27 and B33 phases. These calculations relate observations of ductility in YAg, YCu and ZrCo to shape-memory materials including NiTi. One transformation pathway between the B2 and B33 phases establishes a connection between this phase competition, and stacking faults on the {011}B2 plane. The low energy of such a stacking fault will lead to splitting of the b=<100> dislocations into b/2 partials, observed in ZrCo, TiCo, and in the B19' phase of NiTi. Calculations demonstrate that this pathway is competitive with the traditional pathway for NiTi.

Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

2013 ◽  
Vol 103 (5) ◽  
pp. 053903 ◽  
Author(s):  
ShunLi Shang ◽  
Yi Wang ◽  
William Y. Wang ◽  
Huazhi Fang ◽  
Zi-Kui Liu
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Lithium Ion ◽  
Low Energy ◽  
First Principles Calculations ◽  
Battery Materials

First-principles prediction of low-energy structures forAlH3

2009 ◽  
Vol 79 (2) ◽  
Author(s):  
Shoutian Sun ◽  
Xuezhi Ke ◽  
Changfeng Chen ◽  
Isao Tanaka
Keyword(s):  
First Principles ◽  
Low Energy

scholarly journals First-principles predicted low-energy structures of NaSc(BH4)4

2014 ◽  
Vol 140 (12) ◽  
pp. 124708 ◽  
Author(s):  
Huan Doan Tran ◽  
Maximilian Amsler ◽  
Silvana Botti ◽  
Miguel A. L. Marques ◽  
Stefan Goedecker
Keyword(s):  
First Principles ◽  
Low Energy

scholarly journals Interactions between low energy electrons and DNA: a perspective from first-principles simulations

2017 ◽  
Vol 29 (38) ◽  
pp. 383001 ◽  
Author(s):  
Jorge Kohanoff ◽  
Maeve McAllister ◽  
Gareth A Tribello ◽  
Bin Gu
Keyword(s):  
First Principles ◽  
Low Energy ◽  
Low Energy Electrons

scholarly journals First-principles flocculation as the key to low energy algal biofuels processing.

2012 ◽  
Author(s):  
John C. Hewson ◽  
Nicholas B. Wyatt ◽  
Flint Pierce ◽  
Patrick Vane Brady ◽  
Brian P. Dwyer ◽  
...  
Keyword(s):  
First Principles ◽  
Low Energy ◽  
Algal Biofuels
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