Atomistic simulation of point defects and dislocations in bcc transition metals from first principles

1996 ◽  
Vol 3 (1-3) ◽  
pp. 245-252 ◽  
Author(s):  
Wei Xu ◽  
John A. Moriarty
Keyword(s):  
Transition Metals ◽  
Point Defects ◽  
First Principles ◽  
Atomistic Simulation

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

Semiconducting antiferromagnetism in MgH 2 doped with 3 d transition metals: A first-principles view

2017 ◽  
Vol 441 ◽  
pp. 799-805 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
Transition Metals ◽  
First Principles

scholarly journals First Principles Calculations of Defects in Unstable Crystals: Austenitic Iron

2011 ◽  
Vol 1363 ◽  
Author(s):  
G.J. Ackland ◽  
T.P.C. Klaver ◽  
D.J. Hepburn
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Single Layer ◽  
Temperature Limit ◽  
Reference State ◽  
First Principles Calculations ◽  
General Picture ◽  
Bcc Iron ◽  
Defect Energies

ABSTRACTFirst principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculations are done at zero Kelvin, with the assumption that finite temperature effects on defect energies and barriers are small. In some materials, however, the stable crystal structure of interest is mechanically unstable at 0K. In such cases, alternate approaches are needed. Here we present results of first principles calculations of austenitic iron using the VASP code. We determine an appropriate reference state for collinear magnetism to be the antiferromagnetic (001) double-layer (AFM-d) which is both stable and lower in energy than other possible models for the low temperature limit of paramagnetic fcc iron. Another plausible reference state is the antiferromagnetic (001) single layer (AFM-1). We then consider the energetics of dissolving typical alloying impurities (Ni, Cr) in the materials, and their interaction with point defects typical of the irradiated environment. We show that the calculated defect formation energies have fairly high dependence on the reference state chosen: in some cases this is due to instability of the reference state, a problem which does not seem to apply to AFM-d and AFM-1. Furthermore, there is a correlation between local free volume magnetism and energetics. Despite this, a general picture emerge that point defects in austenitic iron have geometries similar to those in simpler, non-magnetic, thermodynamically stable FCC metals. The defect energies are similar to those in BCC iron. The effect of substitutional Ni and Cr on defect properties is weak, rarely more than tenths of eV, so it is unlikely that small amounts of Ni and Cr will have a significant effect on the radiation damage in austenitic iron at high temperatures.

Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima

2013 ◽  
Vol 25 (33) ◽  
pp. 333201 ◽  
Author(s):  
B Dorado ◽  
M Freyss ◽  
B Amadon ◽  
M Bertolus ◽  
G Jomard ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Local Energy ◽  
Electron Correlations
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