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

表现出高熔点和机械强度（硬度）以及低热膨胀系数的合金对于包括航空航天工业、军事项目和核聚变反应堆（作为壁材料）在内的若干应用是高度期望的。我的目标是在不同的浓度水平和掺杂制度的原始金属引入杂质，预测稳定的合金，并利用第一原理密度泛函理论（DFT）计算和分子动力学模拟在不同的压力条件下研究其结构，电子，磁性和热机械性能。此外，电子结构和统计力学技术辅助互补的方法将被用来预测合金的精确相图，并与原始的大块金属的结果进行比较。杂质的引入导致材料的电子结构和化学势发生变化，从而改善了物理化学性质。预计合金中的这些增强对于大量应用至关重要。

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.