An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals

2007 ◽  
pp. 1625-1628
Author(s):  
Woo Sang Jung ◽  
Soon Hyo Chung ◽  
Heon Phil Ha ◽  
Ji Young Byun
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Bcc Iron ◽  
Coherent Interfaces

An Ab Initio Study of the Energies of Coherent Interfaces Formed between bcc Iron and Carbides or Nitrides of Transition Metals

2007 ◽  
Vol 124-126 ◽  
pp. 1625-1628 ◽  
Author(s):  
Woo Sang Jung ◽  
Soon Hyo Chung ◽  
Heon Phil Ha ◽  
Ji Young Byun
Keyword(s):  
Ab Initio ◽  
Bond Energy ◽  
Nearest Neighbor ◽  
Interface Energy ◽  
Lattice Plane ◽  
Ab Initio Study ◽  
Bond Energies ◽  
Bcc Iron ◽  
Before And After ◽  
Coherent Interfaces

An ab initio study was carried out on interface energies at coherent interfaces between bcc Fe and MXs (NaCl structure, M = Ti, Zr, Hf, V, Nb, Ta, X=C, N). The interface energies have positive values for carbides and nitrides of group IVB metals (Ti, Zr, Hf), while they have negative values for carbides and nitrides of group VB metals (V, Nb, Ta). Influence of bond energy was estimated using the discrete lattice plane/nearest neighbor broken bond (DLP/NNBB) model. It was found that the dependence of interface energy on the type of carbides and nitrides was closely related to changes of the bond energies between Fe, M and X(=C, N) atoms before and after formation of the interfaces Fe/MX.

scholarly journals Ab initio study of the adsorption of 3d transition metals on Ni(100) surface

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Keyword(s):  
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Ab Initio ◽  
Ab Initio Study

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Ab Initio ◽  
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2018 ◽  
Vol 91 (3) ◽  
Author(s):  
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Bhagirath Singh Bhadoria ◽  
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Yogesh Singh Chauhan ◽  
...  
Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Magnetic Transition ◽  
Ab Initio Study

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Keyword(s):  
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Ab Initio ◽  
Ab Initio Study

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Vol 124 (10) ◽  
pp. 104306 ◽  
Author(s):  
Stavros Kardahakis ◽  
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Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Study

A pseudopotential ab initio study of a β-complex between transition metals and allyl anion

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Vol 120 ◽  
pp. 479-484 ◽  
Author(s):  
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Keyword(s):  
Transition Metals ◽  
Ab Initio ◽  
Ab Initio Study
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