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Table 1 Nanocluster energy at different positions of a carbon atom and a nickel atom

From: Energy of the Isolated Metastable Iron-Nickel FCC Nanocluster with a Carbon Atom in the Tetragonal Interstice

Equivalent positions of the Ni atom

when a C atom occupies the TIS

Type of ratio PB highs

Δu 1

\( \left(\frac{\mathsf{meV}}{\mathsf{atom}}\right) \)

Δu 2

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

Δu min1,2u max1,2

%

Δ

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

Δ−Δu max1,2

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

(Δ−Δu max1,2)/Δ

%

12 =

= 11 = 14

a

440

425

3,5

505

535

65

95

13,0

18,0

4

b

370

335

9,5

430

60

14,0

2 = 3 = 5 = 6 = 7 = 8

b

370

345

7,0

460

90

19,5

1 =

= 9 = 13

b

325

215

34,0

430

460

105

135

24,5

29,5

10

c

325

360

−10,0

505

145

29,0

  1. Nanocluster energy at different positions of a carbon and a nickel atom at sequential drift of carbon atom in the direction <−111> and <222> to the surface (a) Δu 1 ≈ Δu 2 (with an accuracy of <5%), (b) Δu 1 > Δu 2, and (c) Δu 1 < Δu 2
  2. TIS tetrahedral interstitial site, PB potential barrier

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