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, ?E p is the Peierls energy barrier and ? p is the Peierls stress, p.16
, The polycrystalline Ti is intrinsically brittle for a B/G value less than 1.75 according to Pugh's plasticity criterion, p.73
, Twin-assisted SFs on ? 1 . Left figure is related to the 0.21510 ¯ 1 ¯ 2 partial dislocation
, in presence of one H (pink) or one O (red), as indicated by black arrows, initially put at the corresponding most segregating sites (see table 5.2 together with figures 5.1). figure 5.2c.3 explicitly shows the O atom and its nearly perfectly restored immediate neighbourhood in the {11 ¯ 21} TB, see Section 4.2. Oxygen does not segregate at the {11 ¯ 22} TB, see table 5.2, Atomic structures and charge density, p.110
, Bilby and Crocker's index q, and c-type (Tension or Compression, along c) for the
, ISIF=3 means that the form and volume of supercell are relaxed, and they are fixed when ISIF=2.The octahedral site is favoured if E Octa ? E T etra is negative: E Octa < E T etra ), Formation energy differences between Octa and Tetra sites, p.61
, ?F f is the free energy difference with ZPE taken into account, p.62