An investigation was made of the structure, energetics, and the ideal tensile strength of tungsten with hydrogen using a first-principles method. Both the density of states and the electron localization function revealed the underlying physical mechanism that the tetrahedral interstitial H was the most energetically favorable. The first-principles computational tensile test showed that the ideal tensile strength was 29.1GPa at a strain of 14% along the [001] direction for the intrinsic W, while it decreased to 27.1GPa at the strain of 12% when one impurity H atom was embedded into the bulk W.

Effects of H on Electronic Structure and Ideal Tensile Strength of W: a First-Principles Calculation. Y.L.Liu, H.B.Zhou, S.Jin, Y.Zhang, G.H.Lu: Chinese Physics Letters, 2010, 27[12], 127101