Density functional theory study on the role of ternary alloying elements in TiFe-based hydrogen storage alloys

The role of additional ternary alloying elements on the performance of stationary TiFe-based hydrogen storage alloys was investigated based on first-principles density functional theory calculations.As a basic step for examinations,the site preference of each alloying element in the stoichiometric and nonstoichiometric B2TiFe compounds was clarified considering possible antisite defects.Based on the revealed site preference,the effect of various possible ternary elements on the hydrogen storage was examined by focusing on the formation enthalpies of TiFeH and TiFeH_(2) hydrides,which were closely related to the change in the location of plateaus in the pressure-composition-temperature curve.Several physical properties such as the volume expansion due to hydride formation were also examined to provide additional criteria for selecting optimum alloying conditions in future alloying design processes.Candidate alloying elements that maximize the grain boundary embrittlement due to the solute segregation were proposed for the enhanced initial activation of TiFe-based hydrogen storage alloys.

Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten

Tungsten as a material exhibits broad and increasingly important applications;however,the characterization of its ductile-to-brittle transition(BDT)is currently limited to large-scale scenarios and destructive testing.In this study,we overcome this challenge by implementing small-scale techniques to provide a comprehensive understanding of the BDT behavior of pure tungsten.In order to predict the failure mode at various temperature ranges,the practical fracture analysis diagram has been proposed to describe the resistance to shear flow and cracking behavior with temperature.High temperature nano-indentation tests have provided the inherent mechanical responses corresponding to the maximum shear stress at various temperatures,which is required for dislocation activities in an atomic scaled activation volume.On one hand,atomistic simulations have provided the temperature dependence of brittle fracture stress,where the atomic bonds break due to intergranular or intragranular fracture.We considered four tungsten specimens having various microstructures prepared using different processing conditions of cold-rolling and post-annealing,and their BDT ranges were inferred using the obtained fracture analysis diagram with the statistical data processing.The fracture analysis diagram of each specimen obtained were compared with the direct observation of fracture responses in macroscopic mechanical tests,which conclusively indicated that the small-scale inherent mechanical properties are greatly relevant to the macroscopic BDT behavior in pure tungsten.Based on the BDT estimations by small-scale characterization,we provided further insights into the factors affecting the BDT behavior of tungsten,focusing on the contributions of different types of dislocations.

Joining dissimilar metal of Ti and CoCrMo using directed energy deposition

We report laser cladding of pure titanium on a CoCrMo alloy using directed energy deposition.Using electron microscopy,the microstructural evolution upon varying the process parameters,especially laser power and powder feed rate,was investigated in relation to crack formation.Cladding layers showing dilution rates of more than 5%contained cracks due to the formation of the brittle Co_(2)Ti intermetallic phase.The observed cracks could be ascribed to a mismatch in thermal expansion and a resulting stress of more than 440 MPa acting on the Co_(2)Ti phase,as determined by density functional theory and nanoindentation.Furthermore,an excess laser energy caused chemical inhomogeneity and unmelted Ti powder particles,while a deficient laser energy resulted in a lack of fusion.Neither cracks nor partially melted powders were observed for a powder feed rate of 3 g/min and a laser power of 225–300 W,for which the dilution rate was minimized to less than 5%.For such samples,the cladding layers comprised pureα-Ti and a uniform CoT i interface with Co_(2)Ti islands.