Investigation of the Thermodynamic Properties of Anharmonic Crystals with Defects by the Moment Method

Study of Elastic Moduli of Semiconductors with Defects by the Statistical Moment Method

“…The elastic constants and moduli of the Si crystal with defects are calculated using the SMM calculation scheme [3][4][5][6][7][8] as well as using the many-body interaction potential [10] .…”

“…Thus an investigation of the point defects in solid and in influence of the vacancies on the mechanical properties of material are of special interest [1][2][3]. It is the purpose of the present article to study the elastic moduli of semiconductors with point defects using the moment method in the quantum statistical mechanics, hereafter referred to as the statistical moment method (SMM) [3][4][5][6][7][8]. So far a number of theoretical approaches have been proposed for the studies of dynamical elastic properties of metals and alloys.…”

Theoretical insights into non-Arrhenius behaviors of thermal vacancies in anharmonic crystals

“…In prior SMM works, [23][24][25] the cohesive energy of FCC metals was predominantly modeled by the Lennard-Jones (LJ) pairwise potential as 33…”

“…Another viable approach for determining the equilibrium vacancy concentration is the statistical moment method (SMM). [23][24][25] This quantum model is well suited to characterize vibrational excitations in pure metals, 26 solid solutions, 27 and ionic compounds. 28 Interestingly, its mathematical aspects are straightforward and transparent.…”

“…As mentioned above, [19][20][21][22] this limitation is most likely a consequence of combining the SMM with the QHA. [23][24][25] Herein, we develop the SMM to achieve a more reliable picture of the vacancy evolution. Theoretical calculations are performed for representative transition metals with the facecentered cubic (FCC) structure, including Ag, Cu, and Ni.…”