Accurate prediction of the melting curves of alloys with quantum molecular dynamics

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Alloys exhibiting high melting points and mechanical strength (hardness) with low thermal expansion coefficients are highly desirable for several applications including the aerospace industry, military projects, and nuclear fusion reactors (as wall materials). I aim to introduce impurities on pristine metals at different concentration levels and doping regimes to predict the stable alloys and study their structural, electronic, magnetic, and thermo-mechanical properties under different pressure conditions utilizing the first principle density functional theory (DFT) calculations and molecular dynamic simulation. Further, both electronic structure and statistical mechanics techniques in adjunct to a complementary approach will be employed to predict the accurate phase diagram for the alloys, and compare the results with pristine bulk metals. The introduction of impurities leads to changes in the material's electronic structure and chemical potential, resulting in improved physio-chemical properties. These enhancements in the alloys are expected to be critically important for a vast array of applications.