We present a comprehensive ab initio, high-throughput study of the frictional and cleavage
strengths of interfaces of elemental crystals with different orientations. It is based on the …

采用共沉积法制备氧化镁纳米颗粒包覆碳纳米管, 并利用高功率超声波, 长时间对氧化镁包覆碳
纳米管样品进行超声处理以验证其结构稳定性. 借助红外光谱仪, 扫描电子显微镜和透射电子 …

In this work we have studied transgranular cleavage and the fracture toughness of titanium
hydrides by means of quantum mechanical calculations based on density functional theory …

It is a common wisdom that metallic materials become brittle once being deformed quickly.
However, here we reveal an abnormal strain-rate-induced brittle-ductile-delamination …

Discussed in this paper are several theoretical and computational approaches that have
been used to better understand the fracture of both single-crystal and polycrystalline …

In this work we report the results of an ab initio study of the influence of hydrogen filled
vacancies on the mechanical properties of zirconium. The modelling shows that hydrogen …

This work reports our results on the theoretical investigation of the Ag (110)/Au (110)
interface system using periodic density functional theory within the generalized gradient …

The plastic-deformation behavior of the FeCo intermetallic compound with CsCl-type B2
structure is investigated using ab initio techniques. For that purpose, stacking-fault energies …

It is known that microcrack initiation in metallic alloys containing second-phase particles may
be caused by either an interfacial or an intraprecipitate fracture. So far, the dependence of …

The influence of surfaces and interfaces on the Raman spectra of boron carbide crystal is
studied employing first-principles calculations. Surfaces based on {10-11} planes and {01 …