tailieunhanh - Evolution of boron nitride structure upon heating

The temperature is increased from 50 K to 5500 K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as the radial distribution functions the Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and the ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior. | Communications in Physics, Vol. 27, No. 4 (2017), pp. 301-310 DOI: EVOLUTION OF BORON NITRIDE STRUCTURE UPON HEATING NGUYEN THI THUY HANG † Ho Chi Minh City University of Technology, VNU – HCM, Vietnam † E-mail: hangbk@ Received 23 September 2017 Accepted for publication 26 November 2017 Published 22 December 2017 Abstract. The evolution of structure upon heating of hexagonal boron nitride nanoribbon (hBNNR) model is studied via molecular dynamics simulation. The temperature is increased from 50 K to 5500 K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as the radial distribution functions the Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and the ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior. Keywords: melting of hexagonal boron nitride nanoribbon, melting criterion, phase transition, cluster. Classification numbers: , , . I. INTRODUCTION Due to physical properties such as strong mechanical properties, high chemical and thermal stability of two-dimensional (2D) crystal [1, 2], different 2D materials are studied to apply for modern electronic devices [3–10]. Among these 2D materials, hexagonal boron nitride (hBN) nanoribbon is studied widely because h-BN can be a suitable substrate for graphene due to the similar structure and the defect structure of h-BN can be used as molecular adsorption in graphene [11, 12]. There are many theoretical and experimental studies of h-BNNR. Freestanding single layer of h-BN has been studied experimentally [13] to observe the existence of monovacancies and the large vacancies with nitrogen atom at the zigzag edge. The energy of breaking bond or moving a nitrogen (N) atom are analyzed [14]. Moreover, h-BNNRs displayed .