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Table 2 Cluster energy at different positions of carbon and nickel atoms

From: Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms

С in CIS

N0

u \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \)

1 \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \)

Equivalent positions

N1

|∆2| \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \)

N2

|∆3| \( \left(\frac{\mathrm{meV}}{\mathrm{atom}}\right) \)

N3

1 ÷ 8

І

3018

427

1 = 4

a

481

a

909

a

   

457

2 = 3 = 5 = 8

b

397

b

854

bd

   

458

6 = 7

b

397

b

855

bd

9 ÷ 14

ІІ

2787

462

9 = 13

b

400

b

862

bd

   

506

10 = 12

c

318

cd

824

c

   

534

11 = 14

d

315

cd

849

bd

  1. Cluster energy at different positions of carbon and nickel atoms where numbering is performed: N 0 —by symmetry, N 1 —by Δ 1 ; N 2 —by Δ 2 ; N 3 —by Δ 3 criteria

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