论文标题
Ti添加对ti $ _ {x} $（hfnbtazr）的结构，热力学和弹性特性的影响
Effect of Ti addition on the structural, thermodynamic, and elastic properties of Ti$_{x}$(HfNbTaZr)$_{(1-x)/4}$ alloys
论文作者
论文摘要
Ti $ _X $（HFNBTAZR）的结构和热力学特性，从难治性高熵高熵多组分合金中从纯钛中进行了研究，并采用了全面的MCSQ实现了无序的原子结构和DFT计算。我们表明，要在有限的超级电池中对随机结构进行建模，必须相对于最近的邻居的壳探测大量随机配置的空间。用多体项模仿随机性不会导致混合能的显着改善，而是用几个最近的邻居对建模随机结构会导致混合能的改善。此外，我们证明了两个等摩尔组成的弱至中sRO存在。通过将大量MCSQ实现与DFT能量计算相关联，研究化学订购的结果是通过元素对和二元相图的晶体学结构合理化的。当将ti添加到ti $ _x $（hfnbtazr）$ _ {（1-x）/4} $合金时，混合能量对于所有$ x $均略有阳性。对于$ x $> 0.4，与BO-MD图的预测一致，有利于HCP结构的相变。在$ x $ = 0.5时，预计会有双阶段。这类合金中的Ti含量可能是选择相结构并根据特定应用调整弹性特性的实用方法。
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure and DFT calculations. We showed that to model the random structure in a limited supercell, it is necessary to probe a large space of random configurations with respect to the nearest neighbor's shells. Mimicking the randomness with the many-body terms does not lead to significant improvements in the mixing energy, but modeling the random structure with the few nearest neighbor pairs leads to improvements in the mixing energy. Furthermore, we demonstrated the existence of weak to medium SRO for the two equimolar compositions. Chemical ordering is investigated by associating a large number of MCSQS realizations to DFT energy calculations, and SRO results are rationalized in terms of the crystallographic structure of the pairs of elements and binary phase diagrams. When Ti is added to Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ alloys, the mixing energy remains slightly positive for all $x$. For $x$ > 0.4, a phase transition in favor of an hcp structure is observed in agreement with the predictions of the Bo-Md diagram. At $x$ = 0.5, a dual phase is predicted. Ti content in this class of alloys could be a practical way to select phase structure and tailor the elastic properties to specific applications.
