Finite temperature structure and properties of ∑ = 5 (310) tilt grain boundaries in nacl a molecular dynamics study
作者： Long-Qing Chen , Gretchen Kalonji
DOI: 10.1080/01418619208201510
关键词: Boundary (topology) 、 Chemistry 、 Grain Boundary Sliding 、 Grain boundary 、 Metastability 、 Core (optical fiber) 、 Thermodynamics 、 Grain boundary diffusion coefficient 、 Stress (mechanics) 、 Molecular dynamics 、 Physical chemistry 、 Physics and Astronomy (miscellaneous) 、 General Materials Science 、 Electronic, Optical and Magnetic Materials 、 Condensed matter physics 、 Metals and Alloys
摘要: Abstract Molecular dynamics simulations at constant temperature and stress were employed to study structure excess properties of [Sgrave] = 5 (310) tilt grain boundaries in NaCl from low temperatures up bulk melting. Several metastable boundary core structures found. The differences free energies these structures, especially high temperatures, found be small. Indeed two different related by small displacement shift complete vectors observed coexist due their energy differences. which the becomes mobile can very for structures. In all cases, migration is coupled with sliding. Melting system always starts a approximately 0·98 Tm, where Tm melting temperature. Excess enthalpies volumes are almost as function diverge close th...
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sci-hub.se 参考文章(18)
Walter Bollmann, Crystal Defects and Crystalline Interfaces ,(1970)
W. Weppner, Janusz Nowotny, Non-stoichiometric compounds : surfaces, grain boundaries, and structural defects Kluwer Academic Publishers. ,(1989)
K. L. Merkle, David J. Smith, Atomic structure of symmetric tilt grain boundaries in NiO Physical Review Letters. ,vol. 59, pp. 2887- 2890 ,(1987) , 10.1103/PHYSREVLETT.59.2887
J. Q. Broughton, G. H. Gilmer, Thermodynamic criteria for grain-boundary melting; A molecular-dynamics study. Physical Review Letters. ,vol. 56, pp. 2692- 2695 ,(1986) , 10.1103/PHYSREVLETT.56.2692
P. W. Tasker, D. M. Duffy, On the structure of twist grain boundaries in ionic oxides Philosophical Magazine. ,vol. 47, ,(1983) , 10.1080/01418618308243118
Shuichi Nosé, A unified formulation of the constant temperature molecular dynamics methods Journal of Chemical Physics. ,vol. 81, pp. 511- 519 ,(1984) , 10.1063/1.447334
D. Wolf, Structure-energy correlation for grain boundaries in F.C.C. metals—I. Boundaries on the (111) and (100) planes Acta Metallurgica. ,vol. 37, pp. 1983- 1993 ,(1989) , 10.1016/0001-6160(89)90082-5
D. M. Heyes, Molecular dynamics simulations of ionic crystal films Journal of Chemical Physics. ,vol. 79, pp. 4010- 4028 ,(1983) , 10.1063/1.446284
Long-Qing Chen, G. Kalonji, Structure and dynamic properties of twist boundaries in NaCl through a molecular dynamics study Philosophical Magazine. ,vol. 60, pp. 525- 544 ,(1989) , 10.1080/01418618908212000
R. W. BALLUFFI, T. E. HSIEH, On the search for experimentally observed grain boundary phase transitions Le Journal De Physique Colloques. ,vol. 49, ,(1988) , 10.1051/JPHYSCOL:1988540