论文标题
预测多组分高熵化合物的相位稳定性
Predicting the phase stability of multi-component high entropy compounds
论文作者
论文摘要
开发了一种通用方法，用于估计直接从第一原理中的单个相中高熵化合物形成的相对可行性。第一步，评估了56个多组分，AO，氧化物的相对形成能力。这些是由从A = {Ca，Co，Cu，Fe，Mg，Mn，Mn，Ni，Zn}选择的5种阳离子组合构建的。多组分氧化物的候选物是从与从两个成分氧化物的混合焓获得的描述符预测的。通过将预测的组合与实验实现的熵稳定的氧化物（mgcocunizn）O进行比较，可以评估该方法的实用性。在第二步中，将蒙特卡洛模拟用于研究相组成和局部离子隔离作为温度的函数。这种方法允许评估潜在的次级阶段，从而对可以合成的新型多组分化合物做出了现实的预测。
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO, oxides were evaluated. These were constructed from 5 cation combinations chosen from A={Ca, Co, Cu, Fe, Mg, Mn, Ni, Zn}. Candidates for multi-component oxides are predicted from descriptors related to the enthalpy and configurational entropy obtained from the mixing enthalpies of two component oxides. The utility of this approach is evaluated by comparing the predicted combinations with the experimentally realized entropy stabilized oxide, (MgCoCuNiZn)O. In the second step, Monte Carlo simulations are utilized to investigate the phase composition and local ionic segregation as a function of temperature. This approach allows for the evaluation of potential secondary phases, thereby making realistic predictions of novel multi-component compounds that can be synthesized.
