Comparison of interaction between Cu precipitate and vacancy in Fe using first-principle calculations and empirical N-body potential calculations

Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study

“…However, this increase is smaller if the vacancy position is inside the cluster compared with a position at the interface to the bcc-Fe matrix. The results obtained in present investigations using the PM potential show a satisfactory agreement with those using density-functionaltheory (DFT) calculations [18].…”

Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy–copper clusters in bcc-Fe

“…Recent computational investigations on the monovacancy in bcc-Fe with both first principle calculations [33] and many-body empiricial potential [34] also conform to our results for a monovacancy case, and hence for pure vacancy clusters (v l ) in general. However, it is worth to note that the formation energy of a monovacancy in bcc-Fe estimated from experimental investigations [35] and using other empirical potentials [34,[36][37][38] are slightly different from the first principle calculations [33,[39][40][41][42][43][44]. Mendelev et al [34] Our results for total formation free energy of a single Cu-atom in bcc-Fe, on the other hand is contrary to our expectation and the prediction of first principle calculations [26](see Fig.…”

“…In the present study using the PM potential the value for the formation energy of a monovacancy is E f (v 1 ) = 1.710 eV [17]. This value is in satisfactory agreement with data obtained by positron annihilation spectroscopy ((1.60 ± 0.15) eV [34], 1.5 eV [35], (2.0 ± 0.2) eV [36] and 1.85 eV [37]) although lower than predicted by DFT calculations (2.11 eV [32], 2.15 eV [38], 1.95 eV [39], 2.02 eV [40], 2.17 eV [41] and 2.09 eV [42]). The vibrational contributions lower the total formation free energy (G Total f (v 1 , T)) of the monovacancy at higher temperatures as shown in figure 3(a).…”

First-principles study of the adsorption of MgO molecules on a clean Fe(001) surface

“…30,[49][50][51][52][53] The bulk modulus, obtained by fitting the Murnaghan equation of state to the energy dependence on the lattice parameter, is 179 GPa, which is slightly larger than the measured value of 172 GPa, 54 and it is close to the other theoretical GGA [49][50][51] and the local density approximation (LDA) 53 results. The calculated cohesive energy of 4.943 eV is 15% larger than the experimental value (4.28 eV), 55 but it is similar to previous results obtained by other authors using both pseudopotential 53 and full-potential 56,57 firstprinciples methods. The computed magnetic moment of 2.19 µ B is also in good agreement with the experimental bulk value of 2.22 µ B 55 and other calculations.…”