Recently, a condensing potential model was developed to evaluate the crystallization ability of bulk materials [Ye X X, Ming C, Hu Y C and Ning X J 2009 J. Chem. Phys. 130 164711 and Peng K, Ming C, Ye X X, Zhang W X,...Recently, a condensing potential model was developed to evaluate the crystallization ability of bulk materials [Ye X X, Ming C, Hu Y C and Ning X J 2009 J. Chem. Phys. 130 164711 and Peng K, Ming C, Ye X X, Zhang W X, Zhuang J and Ning X J 2011 Chem. Phys. Lett. 501 330], showing that the best temperature for single crystal growth is about0.6Tm, where Tm is the melting temperature, and for Ni–Al alloy, more than 6 wt% of Al-doping will badly reduce the crystallization ability. In order to verify these predictions, we fabricated Ni–Al films with different concentrations of Al on Si substrates at room temperature by pulsed laser deposition, and post-annealed the films at 833, 933, 1033（- 0.6Tm）,1133, and 1233 K in vacuum furnace, respectively. The x-ray diffraction spectra show that annealing at 0.6Tm is indeed best for larger crystal grain formation, and the film crystallization ability remarkably declines with more than 6-wt% Al doping.展开更多
With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simula...With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type （indexed by the Honeycutt-Andersen pair analysis technique）. The results show that the structures are very similar.展开更多
基金Project supported by the Specialized Research Fund for the Doctoral Program of Higher EducationChina(Grant No.20130071110018)the National Natural Science Foundation of China(Grant No.11274073)
文摘Recently, a condensing potential model was developed to evaluate the crystallization ability of bulk materials [Ye X X, Ming C, Hu Y C and Ning X J 2009 J. Chem. Phys. 130 164711 and Peng K, Ming C, Ye X X, Zhang W X, Zhuang J and Ning X J 2011 Chem. Phys. Lett. 501 330], showing that the best temperature for single crystal growth is about0.6Tm, where Tm is the melting temperature, and for Ni–Al alloy, more than 6 wt% of Al-doping will badly reduce the crystallization ability. In order to verify these predictions, we fabricated Ni–Al films with different concentrations of Al on Si substrates at room temperature by pulsed laser deposition, and post-annealed the films at 833, 933, 1033（- 0.6Tm）,1133, and 1233 K in vacuum furnace, respectively. The x-ray diffraction spectra show that annealing at 0.6Tm is indeed best for larger crystal grain formation, and the film crystallization ability remarkably declines with more than 6-wt% Al doping.
基金This study was financially supported by the National Natural Science Foundation of China (No.50431030).
文摘With the Voter-Chen version of embedded-atom model （EAM） potential and molecular dynamics, the melting of Ni3Al alloy was simulated by one-phase （conventional） and two-phase approaches. It is shown that the simulated melting point is dependent on the potential and the simulation method. The structures of the melts obtained by different simulation methods were analyzed by the pair correlation function, the coordination number, and the distribution of atom pair type （indexed by the Honeycutt-Andersen pair analysis technique）. The results show that the structures are very similar.
