First principles calculation on cohesion properties of PdCu-Mo2C interfaces
First principles calculation on cohesion properties of PdCu-Mo2C interfaces
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PdCu-Mo2C界面内聚性能的第一性原理计算
DOI：
10.1016/j.susc.2021.121962
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发表时间：
2021-10-15
期刊：
影响因子：
1.9
通讯作者：
Gong, Haoran
中科院分区：
文献类型：
--
作者：
Liu, Liucheng;Yu, Yi;Gong, Haoran
通过第一性原理计算，分析了PdCu-Mo_2C界面的稳定性和界面强度。结果表明，界面取向对PdCu-Mo_2C界面强度起着重要作用，Mo_2C（001）/PdCu（110）界面比相应的Mo_2C（100）/PdCu（110）和Mo_2C（010）/PdCu（112）界面具有更高的界面强度和更高的分离功。计算还表明，以PdCu为基体的PdCu（110）-Mo 2C（001）、PdCu（110）-Mo 2C（100）和PdCu（112）-Mo 2C（010）界面的形成更为有效，且具有较好的结晶稳定性，表明这三种界面都可以在实际样品中形成。此外，电子结构将提供进一步的了解各种PdCu-Mo_2C界面的结合性能。
The various PdCu-Mo2C interfaces are used to find out the interface stability and interface strength by means of first-principle calculations. It is revealed that the interface orientation plays an important role in interface strength of PdCu-Mo2C interfaces, i.e., the Mo2C(001)/PdCu(110) interface possesses higher interface strength with higher work of separation than the corresponding Mo2C(100)/PdCu(110) and Mo2C(010)/PdCu(112) interfaces. Calculations also reveal that the formation of PdCu(110)-Mo2C(001), PdCu(110)-Mo2C(100), and PdCu (112)-Mo2C(010) interfaces based on PdCu substrate is more effective and could be thermodynamically stable, suggesting the three interfaces could be formed in the actual samples. Furthermore, the electronic structure would give a further understanding of the cohesion properties of various PdCu-Mo2C interfaces.