Studying Stability of Atom Packing for Ti Nanoparticles on Heating by Molecular Dynamics Simulations

Abstract

Molecular dynamics simulations using an embedded atom method (EAM) potential shows that melting behaviors of Ti nanoparticles are strongly dependent on their size. For the particles having the diameter of less than 2.5 nm, their structures are preferred with the icosahedron of geometric shell closures, and there are multi-structures' transitions. With the increase in size, while most atoms in the particles can hold their HCP packing patterns, there exist movements and structural rearrangements of the atoms in the surface. At a high temperature, the accumulation of structural disorder can quickly extend into the entire particle, which resembles the melting of bulk Ti. In the HCP particles with sizes of less than 4 nm, the surface atoms still have important influence on their melting.

Packing Changes in Melting, Freezing, and Coalescence of Titanium Nanoparticles from Atomic Simulations

“…Because rotation exists for one calculated particle, the increase in statistical time leads to a distortion of shape from average position coordinates, especially for small particles. Therefore, when calculating the shape factors of Ti 13 and Ti 129 , we use an instantaneous position with a minimum energy in statistical time steps of the last 100,000.…”

“…These make Ti an excellent choice in biomedical applications, such as orthopedic or dental implants. [12][13][14][15][16][17][18][19] The biocompatibility of Ti alloys has been the subject of particular focus. In the most common medical-grade alloys, alloying elements such as aluminum and vanadium have been reported to be potentially harmful and toxic to the human body.…”

Distribution of Applied Electric Field on Intact Si(100) Surface and Defective Si(100) Surface

“…Si(100) surface is the most commonly used semiconductor substrate [2]. Sophisticated ab initio approach becomes almost impossible to solve a system containing hundreds of atoms, whereas classical mechanics cant describe electron proper-ties [3]. Therefore, studying the surface atomic charge distribution of Si(100) is crucial in the research and development of future semiconductor materials.…”

Analysis of grain size and five-fold twins during rapid solidification processes inTi3Al alloy

“…EAM was prepared by Zope 16 which obtained numerous research results on Ti-Al intermetallic compounds. [17][18][19][20][21][22] Aerwards, the average potential energy curve, pair distribution function (RDF or g(r)) curve, 23 visualization technology 24 and tracing method were used to investigate the microstructural conguration and the evolution of microstructure during solidication. The characteristics on the atomic scale are important for our increased understanding of growth behavior during the entire process of solidication of Ti 3 Al alloy.…”