DOI: 10.57760/sciencedb.j00213.00186
title: Research on the influence of alloying elements on the thermodynamic and elastic properties of palladium based alloys and database construction
title: 合金元素对钯基合金热力学和弹性性能的影响规律研究以及数据库构建

description: In this work, all high-throughput calculations are based on the Extreme Materials Expert Platform (ProME), with VASP as the ground state computing engine. In addition, the interaction between atomic nuclei and valence electrons is described by the PAW potential. Exchange correlation can be described by the Perdew Burke Ernstheimerhof generalized gradient approximation (PBE). Establish a 2 × 2 × 2 supercell containing 32 atoms for simulating a palladium based rare alloy (Pd31X), which includes 31 solvent atoms (Pd) and one solute atom (X=Al, Si, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, La, Ce, Hf, Ta, W, Re, Os, Ir, Pt, and Th). In addition, in this study, a full relaxation strategy was adopted to treat Pd based dilute solid solution alloys, with a cut-off energy of 400 eV and a Monkhorst Pack k-point grid of 6 × 6 × 6. The charge difference density of Pd based dilute solid solutions was determined. In addition, the energy convergence standard for electron self consistency is 10-6 eV per atom, with a convergence accuracy of less than 0.02 eV/A.The mixing enthalpy file contains data on the mixing enthalpy of Pd-based solid solutions obtained through first-principles calculations combined with Debye calculations, which is the data presented in Figure 4 of this article;The input_zero.m input file serves as the preprocessing data for the Debye calculation of the mixing enthalpy of Pd-based solid solutions, which is the data source for Table 2 in this paper;The C11_C12_C44_B_G_E file contains data on the elastic mechanics of Pd-based solid solutions obtained through first-principles calculations, which corresponds to the data presented in Figure 5 of this article.
description: In this work, all high-throughput calculations are based on the Extreme Materials Expert Platform (ProME), with VASP as the ground state computing engine. In addition, the interaction between atomic nuclei and valence electrons is described by the PAW potential. Exchange correlation can be described by the Perdew Burke Ernstheimerhof generalized gradient approximation (PBE). Establish a 2 × 2 × 2 supercell containing 32 atoms for simulating a palladium based rare alloy (Pd31X), which includes 31 solvent atoms (Pd) and one solute atom (X=Al, Si, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, La, Ce, Hf, Ta, W, Re, Os, Ir, Pt, and Th). In addition, in this study, a full relaxation strategy was adopted to treat Pd based dilute solid solution alloys, with a cut-off energy of 400 eV and a Monkhorst Pack k-point grid of 6 × 6 × 6. The charge difference density of Pd based dilute solid solutions was determined. In addition, the energy convergence standard for electron self consistency is 10-6 eV per atom, with a convergence accuracy of less than 0.02 eV/A.The mixing enthalpy file contains data on the mixing enthalpy of Pd-based solid solutions obtained through first-principles calculations combined with Debye calculations, which is the data presented in Figure 4 of this article;The input_zero.m input file serves as the preprocessing data for the Debye calculation of the mixing enthalpy of Pd-based solid solutions, which is the data source for Table 2 in this paper;The C11_C12_C44_B_G_E file contains data on the elastic mechanics of Pd-based solid solutions obtained through first-principles calculations, which corresponds to the data presented in Figure 5 of this article.