Experimental investigation and thermodynamic calculation of the Co-Al-Mo ternary system

Liao, Beilei; Ouyang, Xuemei; Li, Huaxuan; Yin, Fei; Li, Zhi; Yin, Bingbing; Hu, Jingxian; Zhang, Weibing

doi:10.1016/j.jallcom.2023.169114

Cited by 3 publications

(1 citation statement)

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“…More accurate data on alloy components can be obtained by employing D-electron theory calculations to determine the values of bond energy (Bo) and M-d orbital energy (Md) from various alloy component combinations [13][14][15][16]. Additionally, thermodynamic calculations [17][18][19] are commonly utilized as an important tool for predicting alloy properties and predicting the existing issues through comparisons of different processes or compositions. In addition, the utilization of molecular dynamics (MD) simulation calculations [20][21][22] represents a promising approach for exploring the mechanical properties of materials.…”

Section: Introductionmentioning

confidence: 99%

A novel IN718 superalloy of superior mechanical properties designed by the first principle and D-electron theory

Li,

Chen,

wang

et al. 2023

Preprint

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A novel IN718 superalloy has been designed based on the commercial IN718 alloy to improve its service performance in the aerospace field. Firstly, first principle calculations were performed to determine the total energy, formation enthalpy, and binding energy of the γ-Ni phase, Laves-Fe2Nb phase, and γ-Ni/Fe2Nb interface model doped with Co, Cr, Mo, V, and Zr atoms in IN718 superalloy. The calculation results reveal the influence of various atoms doping on the typical phases of the IN718 superalloy. Secondly, 8488 group’s suitable alloy composition data were selected from 831600 group’s datasets by D-electron theory and Python programs. Subsequently, the optimal alloy components were determined by thermodynamic calculations using the control variable. Finally, molecular dynamics tensile simulations and mechanical properties tests were conducted to validate the mechanical properties of the optimized superalloy. This entire calculation process serves as a reference for designing other alloy compositions.

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