论文标题
使用第一原理计算和高压X射线衍射的Nitisn机械性能的热依赖性
Thermal dependence of the mechanical properties of NiTiSn using first-principles calculations and high-pressure X-ray diffraction
论文作者
论文摘要
在这项工作中，我们旨在研究温度对固体机械性能的影响。为此，我们引入了一种新的基于第一原理的方法，以获得多功能的Heusler化合物Nitisn的弹性常数的热变化。在使用X射线衍射并行的情况下，我们在300〜K处测量了等温散装模量。计算与实验之间的一致性在实验误差栏内，显示了计算的准确性。使用另外两种给出所有连贯结果的数值方法，我们已经表明，Nitisn可以保留其非常良好的机械性能，可达1500〜K。特别是在700〜K（用于热电应用的最佳工作温度）时，Nitisn仍然是一种延展性和健壮的材料，使其成为存在大温度波动的应用的化合物。
In this work we aim to study the effect of temperature on the mechanical properties of a solid. For this, we have introduced a new first-principles based methodology to obtain the thermal variation of the elastic constants of NiTiSn, a multifunctional Heusler compound. In parallel using X-ray diffraction, we have measured the isothermal bulk modulus at 300~K. The agreement between the calculations and the experiments is within the experimental error bars showing the accuracy of the calculations. Using two other numerical methods, which give all coherent results, we have shown that NiTiSn conserves its very good mechanical properties up to 1500~K. In particular at 700~K (the best working temperature for thermoelectric applications), NiTiSn remains a ductile and robust material making it a compound of choice for applications in which large temperature fluctuations are present.
