Structural prediction of ultrahard semi-titanium boride (Ti sub(2)B) using the frozen-phonon method

The dynamical stability, crystal structure, and mechanical properties of semi-titanium boride (Ti sub(2)B) are extensively studied using the pseudopotential plane-wave method within first-principles calculations. Soft transverse acoustic phonon modes are identified in the material, which has been as...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-03, Vol.18 (11), p.7927-7931
Hauptverfasser:	Zhou, Dan, Liu, Yanhui, Shen, Bingjun, Zhao, Xinle, Xu, Ying, Tian, Jian
Format:	Artikel
Sprache:	eng
Schlagworte:	Borides Crystal structure Dispersions Elastic constants Mathematical analysis Mechanical properties Phonons Stability
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!