Fig. 5: Contribution of the GOPBs in B10 RMEA.
a–i Atomistic configurations with the orientation relationship of (200)BCC W48Ta34V18//(001)Tetragonal M3B2. a–c illustrates the interface models with a and b one interstitial B atom (1-B) and c two interstitial B atoms (2-B) located at PB. d–f illustrates the interface models with d and e 1-B and f 2-B within the BCC phase. g–i illustrates the PB-cracked interface models with g and h 1-B and i 2-B located at the BCC surface. The interstitial B atoms with a small diameter are highlighted by the red arrows. j Segregation energy (Es) and k binding energies (Eb) obtained from a series of atomistic models with 1-B and 2-B at PB. l PDOS of the interstitial B atoms at PB and the B atoms in Ta3B2, which are bonding with the interstitial B atoms at PB. The energy of zero indicates the Fermi level (EF). m Two-dimensional electron density difference between the interstitial B atom at PB with the B and Ta atoms in Ta3B2. Red and blue represent the depletion and accumulation of electrons, respectively, with the unit of e Å−3. n d-PDOS of the metal atoms when neighboring with the interstitial B atoms that are located at PB or within the BCC bulk. The energy of zero indicates the Fermi level (EF). The black and red dotted lines highlight the positions of the d-band center of the metal neighbors when the interstitial B atom is located at PB and within the BCC bulk, respectively. Atomistic configurations for electronic structure calculations have been supplied as Supplementary Data 1–9. Source data are provided as a Source Data file.
