422
T. L. Tsaregradskaya et al.
5 Conclusion
The thermodynamic method confirms that the processes of phase formation in binary
alloys of the system take place in two stages: initially there are processes of phase
bundle on two amorphous phases according to the type of spinodal decomposition,
then crystallization of each amorphous phase. It was shown that the region of amorphization of binary alloys of the Fe–Zr system is within (3–15)% at. zirconium, which
is well in agreement with experimental data. The calculations, carried out within the
framework of the modified theory of homogeneous nucleation for binary systems,
have shown that the process of crystallization of alloys of the Fe–Zr system with
slow heating is two-stage: initially, the solid solution Zr in α-Fe crystallizes, then
the chemical compound Fe 3 Zr complete crystallization occurring in the temperature
range of 90 K. It is shown that during pulsed laser annealing in binary amorphous
alloy Fe 90 Zr 10 there can be a phenomenon of explosive crystallization at a temperature lower than 60 K for the temperature of the beginning of intensive crystallization
at slow heating.
The ab initio molecular dynamics method was used to numerically imitate the
real process of amorphization and crystallization of metal alloys with the control of
changes in electronic spectra using the example of the Fe–Zr system. The main difference between the electronic spectrum of the obtained “amorphous” phase compared
with the spectrum of the “liquid” supercell is the local minimum, which is formed
in the vicinity of the Fermi level. The latter is consistent with the Nagel–Tauc electronic criterion of the amorphous metallic alloy thermal stability [15]. With increasing
temperature of numerical annealing, crystallization of the system is observed, accompanied by a rearrangement of the atomic order and a noticeable change in the electronic spectrum. The spectrum obtained corresponds to the electronic spectrum of a
supersaturated solid solution of Zr in α-Fe, which is actually formed at the first stage
of crystallization of amorphous alloys of the Fe–Zr system.
References
1. Stein F, Sauthoff G, Palm M (2002) J Phase Equilibria 23(6):480
2. McDeavitt SM, Abraham DP, Park JY (1998) J Nucl Mater 257:21–34
3. Granovsky MS, Arias D (1996) J Nucl Mater 229:29–35
4. Shklovskiy VA, Kuzmenko VM (1989) UFN 157(2):311–338
5. Glezer AM, Shuryigina NA (2013) Amorfno-nanokristallicheskie splavyi. Fiz.mat. lit, Moskva,
p 452
6. Shpak AP, Lysov VI, Kunitskij YuA, Tsaregradskaya TL (2002) Crystallization and amorphization of metallic systems Akademperiodika, Kyiv, p 207 (in Ukrainian)
7. Lysov VI, Tsaregradskaya TL, Turkov OV, Saenko GV (2007) Rus J Phys 81(10):1765
8. Abrosimova GE, Aronin AS (1998) Fizika tverdogo tela 40(10):1768–1772 (in Russian)
9. Lysov VI, Tsaregradskaya TL, Turkov OV, Saenko GV (2013) J Phys Stud 7(2):2701
10. Diagrammy sostoyaniya dvoynyih metallicheskih sistem: Spravochnik: V 3-h t.: T.3. Kn.1./
Pod obsch. red. N.P. Lyakisheva. – M.: Mashinostroenie, 872 (2001)
11. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
T. L. Tsaregradskaya et al.
5 Conclusion
The thermodynamic method confirms that the processes of phase formation in binary
alloys of the system take place in two stages: initially there are processes of phase
bundle on two amorphous phases according to the type of spinodal decomposition,
then crystallization of each amorphous phase. It was shown that the region of amorphization of binary alloys of the Fe–Zr system is within (3–15)% at. zirconium, which
is well in agreement with experimental data. The calculations, carried out within the
framework of the modified theory of homogeneous nucleation for binary systems,
have shown that the process of crystallization of alloys of the Fe–Zr system with
slow heating is two-stage: initially, the solid solution Zr in α-Fe crystallizes, then
the chemical compound Fe 3 Zr complete crystallization occurring in the temperature
range of 90 K. It is shown that during pulsed laser annealing in binary amorphous
alloy Fe 90 Zr 10 there can be a phenomenon of explosive crystallization at a temperature lower than 60 K for the temperature of the beginning of intensive crystallization
at slow heating.
The ab initio molecular dynamics method was used to numerically imitate the
real process of amorphization and crystallization of metal alloys with the control of
changes in electronic spectra using the example of the Fe–Zr system. The main difference between the electronic spectrum of the obtained “amorphous” phase compared
with the spectrum of the “liquid” supercell is the local minimum, which is formed
in the vicinity of the Fermi level. The latter is consistent with the Nagel–Tauc electronic criterion of the amorphous metallic alloy thermal stability [15]. With increasing
temperature of numerical annealing, crystallization of the system is observed, accompanied by a rearrangement of the atomic order and a noticeable change in the electronic spectrum. The spectrum obtained corresponds to the electronic spectrum of a
supersaturated solid solution of Zr in α-Fe, which is actually formed at the first stage
of crystallization of amorphous alloys of the Fe–Zr system.
References
1. Stein F, Sauthoff G, Palm M (2002) J Phase Equilibria 23(6):480
2. McDeavitt SM, Abraham DP, Park JY (1998) J Nucl Mater 257:21–34
3. Granovsky MS, Arias D (1996) J Nucl Mater 229:29–35
4. Shklovskiy VA, Kuzmenko VM (1989) UFN 157(2):311–338
5. Glezer AM, Shuryigina NA (2013) Amorfno-nanokristallicheskie splavyi. Fiz.mat. lit, Moskva,
p 452
6. Shpak AP, Lysov VI, Kunitskij YuA, Tsaregradskaya TL (2002) Crystallization and amorphization of metallic systems Akademperiodika, Kyiv, p 207 (in Ukrainian)
7. Lysov VI, Tsaregradskaya TL, Turkov OV, Saenko GV (2007) Rus J Phys 81(10):1765
8. Abrosimova GE, Aronin AS (1998) Fizika tverdogo tela 40(10):1768–1772 (in Russian)
9. Lysov VI, Tsaregradskaya TL, Turkov OV, Saenko GV (2013) J Phys Stud 7(2):2701
10. Diagrammy sostoyaniya dvoynyih metallicheskih sistem: Spravochnik: V 3-h t.: T.3. Kn.1./
Pod obsch. red. N.P. Lyakisheva. – M.: Mashinostroenie, 872 (2001)
11. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865