Calculation of formation enthalpies and phase stability for Ru–Al alloys using an analytic embedded atom model

Co-energy of surface and grain boundary in Ag film

“…As an extension to initial embedded atom method (EAM) [13,14] and analytical EAM (AEAM, developed by Johnson and co-workers [15][16][17][18]), the modified analytical EAM (MAEAM) has been used successfully to study the properties of metals and alloys [19][20][21]. In the MAEAM, the total energy E t of a system is expressed as [21]:…”

Atomistic simulation of the vacancy diffusion in (001) surface of MoTa alloy

“…Embedding function F(r i ), pair potential f(r ij ), modified term M(P i ) and atomic electron density f(r ij ) take the following forms [11]:…”

“…While from the first principles thermodynamic analysis, Mo-Ta alloy should exhibit a definite tendency toward ordered with a B 2 superstructure of CsCl-type [9]. In this paper, both the formation and migration energies of a single Mo or Ta vacancy diffusion intra-and inter-layer in an extension region of MoTa (0 0 1) surface have been investigated by using the many-body potential model of the modified analytical embedded-atom method (MAEAM) modified by Zhang et al [10,11] from the analytical embedded-atom method (AEAM) of Johnson [12]. In our previous papers, the MAEAM has been used successfully to investigate the surface adsorption [13,14], surface segregation [15], surface energy [16,17], interface energy [18,19] and grain boundary energy [20][21][22][23][24] as well as the bulk diffusion in a few alloy systems [25][26][27].…”

Atomistic simulation of point defects in L10‐type CuAu ordered alloy

“…Many indirect experimental methods, such as measurements of or using heat capacity (specific heat) [5], electrical resistivity [6,7], differential-dilatometry (thermal expansion not caused by the lattice but by increased number of vacancies) [8], positron annihilation spectrometry [9], and scanning tunneling microscopy [10] have been used to measure the formation energy and/or diffuse activation energy of the defects in surface and bulk. In this paper, the formation energy of the monovacancy and both the formation and the binding energies of three types of configurations of the divacancy in L1 0 -type CuAu ordered alloy have been calculated by using the modified analytical embedded atom method (MAEAM) [11][12][13]. In our previous papers, MAEAM has been used successfully to calculate the force and energy of a Pt adatom on a Pt(001) surface [14], grain-boundary energy [15], and the properties of an intermetallic compound [16].…”

“…2 Modified analytical embedded atom method In MAEAM, the total energy E t of a crystal is expressed as [13] where Fðr i Þ is the energy to embed an atom in site i with electron density r i , which is given by a linear superposition of the spherical averaged atomic electron density of other atoms f ðr ij Þ, r ij is the separation distance of atom j from atom i, fðr ij Þ is the pair potential between atoms i and j and M(P i ) is the modification term, which describes the energy deviation from the linear superposition. The embedding function Fðr i Þ, pair potential fðr ij Þ, modification term MðP i Þ, and atomic electron density f ðr ij Þ take the following forms [11,14]:…”