First-principles study of polar Al/TiN(1 1 1) interfaces

Interfacial properties and electron structure of Al/B4C interface: A first-principles study

“…The close-packed surface was usually known as the most stable one, and thus the B 4 C (0001) surface and Al (111) surface are chosen as the model surface we studied in this work. In fact, the close-packed Al (111) surface indeed has a lower surface energy than that of the Al (100) and Al (110) surfaces, which are confirmed by our first-principle calculation and previous numerous theoretical calculations [21]. Since the model slabs should be sufficiently thick so as to exhibit bulk-like interiors, we also conducted convergence tests on Al (111) slabs.…”

“…In some other metal-ceramic systems, the W ad values of Al/WC (maximum 6.01 J/m 2 ) [20], Al/TiB 2 (maximum 3.18 J/m 2 ) [24], and Al/TiC interface (maximum 2.63 J/m 2 ) [21] are relatively lower than that of B 4 C/Al interface, suggesting that the interaction between interface atoms in Al/B 4 C system is probably stronger than the other metal-ceramic interfaces.…”

“…Many DFT calculations have been successfully applied to metal-ceramic interfaces with achievements for systems of Al/WC [20], Al/TiN [21], V/CaO [22], Fe/TiC [23], Al/TiB 2 [24], Fe/ZrC [25], Ti/SiC [26], Al/ BN [27], and Pd/SiC [28]. However, we are not aware of any theoretical work on the B 4 C surfaces and the interfaces between B 4 C and metals.…”

Crystallography and interphase boundary of (MnS + VC) complex precipitate in austenite

“…Contrarily, a recent first-principle calculation of Al/TiN boundary demonstrated that a polar {111} TiN boundary on which surface atoms are solely either nitrogen or titanium can be more stable than a nonpolar {001} TiN surface on which both nitrogen and titanium atoms are located. [22] The presence of {111} facets was reported on the boundaries between other B1-type oxides and fcc metals. [23,24,25] Even in a Zr/ZrN system with an irrational OR, [14] an (111) ZrN facet, which corresponds to an irrational matrix plane, is observed.…”

First-principles calculation on β-SiC(111)/α-WC(0001) interface

“…The other way is to check the change of interlayer spacing in percent of the bulk spacing for the free surface after full relaxation. 25,70,71 An asymmetric geometry induces a spurious dipole moment within the supercell, which can bias atomic forces and energies. 72 Therefore, symmetric slabs were adopted in the surface convergence tests to eliminate the spurious dipole effects.…”