• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations
【24h】

Phase stability, elastic and electronic properties of Hf–Rh intermetallic compounds from first-principles calculations

机译：根据第一性原理计算的Hf–Rh金属间化合物的相稳定性，弹性和电子性质

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The phase stability, elastic and electronic properties of binary Hf–Rh compounds have been studied using first-principles calculations based on density functional theory. The equilibrium lattice constants, formation enthalpies, elastic constants, and elastic moduli are presented. Among the binary Hf–Rh compounds, Hf3Rh5 is the most stable with the lowest formation enthalpy. For the equiatomic HfRh phase, it tends to crystallize in the ZrIr-type structure, followed by L10, and then B2 at the ground state based on the analysis of formation enthalpies. Therefore, the crystal structure of the lower temperature HfRh phase is suggested to be the ZrIr-type. This conclusion is in agreement with the experimental reports in the literature. Besides, Hf3Rh4 are proposed to be the Pu3Pd4-type for the first time. Furthermore, our calculated elastic constants for Hf2Rh, ZrIr-HfRh, L10-HfRh, B2-HfRh, Hf3Rh4, Hf3Rh5 and HfRh3 can all satisfy the Born criteria, indicating their mechanical stabilities. When ZrIr-HfRh is adopted, the bulk modulus (B) increases linearly with the growing Rh atomic concentration. Meanwhile, Young's modulus linearly increases with growing shear modulus, and the compound with a higher Poisson's ratio owns a higher B/G ratio simultaneously. Overall, the results also indicate that all the considered Hf–Rh compounds should be ductile. Finally, the electronic structure is analyzed to understand the essence of structural stability of the binary compound.
机译：使用基于密度泛函理论的第一性原理研究了二元Hf-Rh化合物的相稳定性，弹性和电子性质。给出了平衡晶格常数，形成焓，弹性常数和弹性模量。在二元Hf–Rh化合物中，Hf 3 Rh 5 最稳定，形成焓最低。根据形成焓的分析，对于等原子HfRh相，它倾向于以ZrIr型结构结晶，然后是L1 0 ，然后是基态B2。 。因此，建议较低温度的HfRh相的晶体结构为ZrIr型。该结论与文献中的实验报告一致。此外，建议将Hf 3 Rh 4 用作Pu 3 Pd 4 类型。此外，我们计算出的Hf 2 Rh，ZrIr-HfRh，L1 0 -HfRh，B2-的弹性常数HfRh，Hf 3 Rh 4 ，Hf 3 Rh 5 和HfRh 3 都可以满足Born标准，表明它们的机械稳定性。当采用ZrIr-HfRh时，体积模量（ B ）随着Rh原子浓度的增加而线性增加。同时，杨氏模量随剪切模量的增加而线性增加，泊松比较高的化合物同时具有较高的 B / G 比。总体而言，结果还表明，所有考虑的Hf–Rh化合物都应具有延性。最后，分析电子结构以了解二元化合物结构稳定性的本质。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号