Abstract:By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x… Show more
“…xx [160,167] and MD calculations [129,170]. experimental data [182,188], FP calculations [184], CALPHAD calculations [130,181,187,189], thermodynamic assessments [179,190] and MD calculations [130].…”
Section: Table 73mentioning
confidence: 99%
“…On the other hand, Lee et al [129] focused their study on the energetics of defects, but overlooked the assessment of the elastic moduli. [164,165,167,176] at ~298 K and CALPHAD assessments [160,167] and MD calculations [129,170].…”
Section: Table 64mentioning
confidence: 99%
“…Figure 6.3 (a) Atomic volume and (b) enthalpy of formation for the solid solution in the Fe-Cu system at 298 K. (c) Enthalpy of mixing for the bcc and fcc structures, and (d) elastic constants for the fcc solid solutions at 0 K. In comparison with experimental data[164,165,167,176] at ~298 K and CALPHAD assessments[160,167] and MD calculations[129,170].…”
This thesis contains material from three papers published in the following peer-reviewed journal in which I am listed as an author.Chapter 4 is published as M. Muralles, J. T. Oh, and Z. Chen. Molecular Dynamics Study of FeCo Phase Transitions and Thermal Properties Based on an Improved 2NN MEAM
“…xx [160,167] and MD calculations [129,170]. experimental data [182,188], FP calculations [184], CALPHAD calculations [130,181,187,189], thermodynamic assessments [179,190] and MD calculations [130].…”
Section: Table 73mentioning
confidence: 99%
“…On the other hand, Lee et al [129] focused their study on the energetics of defects, but overlooked the assessment of the elastic moduli. [164,165,167,176] at ~298 K and CALPHAD assessments [160,167] and MD calculations [129,170].…”
Section: Table 64mentioning
confidence: 99%
“…Figure 6.3 (a) Atomic volume and (b) enthalpy of formation for the solid solution in the Fe-Cu system at 298 K. (c) Enthalpy of mixing for the bcc and fcc structures, and (d) elastic constants for the fcc solid solutions at 0 K. In comparison with experimental data[164,165,167,176] at ~298 K and CALPHAD assessments[160,167] and MD calculations[129,170].…”
This thesis contains material from three papers published in the following peer-reviewed journal in which I am listed as an author.Chapter 4 is published as M. Muralles, J. T. Oh, and Z. Chen. Molecular Dynamics Study of FeCo Phase Transitions and Thermal Properties Based on an Improved 2NN MEAM
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