Application of the statistical moment method to melting properties of ternary alloys with FCC structure

Abstract

The high-pressure melting properties of the ternary alloy AlCuSi with face-centred cubic structure is theoretically investigated using the statistical moment method. We calculate the melting temperature for the alloy under pressure up to 80 GPa. The dependence of the melting temperature on the content of alloying elements is also studied. Our results agree well with previous experiments, simulations, and other theoretical calculations.

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

“…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.…”

Theoretical predictions of melting behaviors of hcp iron up to 4000 GPa

“…Lately, the statistical moment method (SMM) has emerged as a promising quantummechanical tool for predicting the melting behaviors of metallic systems [26][27][28]. The SMM can describe the atomic rearrangement under various thermodynamic conditions via the quantum density matrix [29][30][31].…”

“…The SMM can describe the atomic rearrangement under various thermodynamic conditions via the quantum density matrix [29][30][31]. Based on the SMM equation of state (EOS), one often locates the melting point by analyzing the instability of the solid phase [26][27][28]. These approximations help enhance the computational efficiency dramatically [32].…”

Study on the Melting Temperature, the Jumps of Volume, Enthalpy and Entropy at Melting Point, and the Debye Temperature for the BCC Defective and Perfect Interstitial Alloy WSi under Pressure

“…Metals and interstitial alloys [1][2][3][4][5] have been investigated by several research groups in the last decades due to their applications in various fields [6][7][8][9]. Many theoretical and experimental studies about the mechanical and thermodynamic properties of metals and interstitial alloys gained scientific and technological attention and represent an active area of research that requires integrating modern scientific insights [10][11][12][13][14] from multiple disciplines [15][16][17][18][19].…”

“…Equations ( 1)-( 40) are used in our previous papers [1][2][3][4][5][6][7][8][9] on elastic, thermodynamic and melting properties of metals and interstitial alloys. Equations (41)-(52) only are used to study the jumps of volume, enthalpy and entropy, and the Debye temperature of metals.…”