First-principle molecular dynamics study of the structural and electronic properties of liquid and amorphous Ni–Al alloys

Geometrical structures, electronic states, and stability of NinAl clusters

“…1(d)], which may be viewed as substitution of a Ni atom by an Al atom in a Ni 4 (T d ) cluster [8]. Two planar species (C 2v , 4 Fig. 1(f)], which corresponds to a relative vibration of the Al atom along out-of-plane direction that ultimately leads to forming the pyramid structure [ Fig.…”

“…The global minimum of Ni 4 Al is a distorted bipyramid (C 2v , 4 A 1 ) [ Fig. 2(a)], which may be treated as deviation from substitution of a Ni atom by an Al atom in Ni 5 (C 4v ) configuration [8].…”

“…Of particular interest was nickel-aluminum alloys and in general nickel-based superalloys have attracted much attention because of their wide applications in advanced material technology [3]. These alloys have been used in diesel engine turbocharger rotors, high-temperature die and molds, hydroturbines, and cutting tools, due to their excellent high-temperature physical and mechanical properties [4]. Another important property is that the nickelaluminum bimetallic nanocluster has martensitic transformation as temperature alternation, which aroused many studies [5][6][7].…”

Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys

“…Therefore, many investigators have tried to develop advanced NiAl materials with engineering applications through experimentation and simulation. Zhu et al [8] performed theoretical studies of NiAl alloys (NiAl 3 , NiAl, and Ni 3 Al) to calculate their electronic properties in liquid and amorphous states using the molecular dynamics (MD) method. They found that the Ni d-electrons increase with increasing Ni content.…”

First-principles study of the binary Ni60Ta40 metallic glass: The atomic structure and elastic properties

“…Previously, MD with empirical potentials has been used to study NiTa alloys [14]. As an alternative approach to classical MD, recently ab initio molecular dynamics (AIMD) based on the first principles have been successfully employed to simulate the binary metallic alloys such as: Ni-P [15], Au-Ge [16], Mg-Cu [17], Zr-Pt [18], Cu-Zr [19][20][21][22], and Ni-Al [23]. The incorporation of ab initio total energy method into molecular dynamics not only ensures an accurate description for the interatomic interactions and local structures in the metallic glasses and but also helps design of BMG compositions with desirable physical properties [24].…”