This paper presents the influence of temperature on microstructure and phase transition when heating 3000 nano-iron and bulk-iron particles at a temperature of 300 K, 500 K, 700 K, 900 K, 1100 K, 1300 K, 1500 K, 1700 K, 1900 K and 2100 K using the molecular dynamics (MD) simulation method. | JOURNAL OF SCIENCE OF HNUE Mathematical and Physical Sci. 2013 Vol. 58 No. 7 pp. 147-153 This paper is available online at http THE INFLUENCE OF TEMPERATURE ON MICROSTRUCTURE AND THE PHASE TRANSITION TEMPERATURES OF Fe PARTICLE MODELS UNDER SIMULATED CONDITIONS Nguyen Trong Dung1 Nguyen Chinh Cuong1 Mai Thi Lan2 Nguyen Van Hong2 Pham Khac Hung2 1 Faculty of Physics Ha Noi National University of Education 2 Department of Computational Physics Institute of Engineering Physics Ha Noi University of Science and Technology Abstract. This paper presents the influence of temperature on microstructure and phase transition when heating 3000 nano-iron and bulk-iron particles at a temperature of 300 K 500 K 700 K 900 K 1100 K 1300 K 1500 K 1700 K 1900 K and 2100 K using the molecular dynamics MD simulation method. The models were applied in the Sutton-Chen embedded position with the bulk-iron models with the periodic boundary condition and the nano-iron models with aperiodic boundary conditions. The microstructure characteristics of the models were analyzed by using the radial distribution function PRDF the average density the coordination number the average coordination number and the phase transition temperature of the models was determined based on the temperature dependence of average energy. The results show that temperature influences microstructure and phase transition of the models. For nano-iron models the phase transition temperature is about 1398 K while it is about 1750 K for bulk-iron models. In addition the microstructure characteristics of the surface layer and the core layer of the models are different when the models are at different temperatures. Keywords Microstructure phase transition temperature simulation Fe models. 1. Introduction In recent years the study of the microstructure and phase transition temperature of Fe models using the molecular dynamics MD simulation method has lead to a new understanding of nano materials namely that .
