Effects of Additives and Impurity on the Adhesive Behavior of the NiAl(110)/Al2O3 (0001) Interface: An Ab Initio Study

First-Principles Study on the Structural Stability and Segregation Behavior of γ-Fe/Cr2N Interface with Alloying Additives M (M = Mn, V, Ti, Mo, and Ni)

“…The change in the TDOS value at the Fermi level is the most significant factor in evaluating phase stability and electrochemical activity. A low Fermi level indicates a stable corresponding phase [35]. In other words, lower TDOS value at the Fermi level, yield more stablestructures.…”

Tensile strength and fracture property of Ni(111)/α-Al<sub>2</sub>O<sub>3</sub>(0001) interface with Yttrium doping based on first-principles

“…Jarvis 等人 [4] 通过计算发现, 在 Ni/Al 2 O 3 界面添加 Y 元素能够提高其界面结合能约 70%-80%, 达到 3242 mJ/m 2 . Ozfidan 等人 [5] 的第一原理计算表 明, 活性元素 Y 对 NiAl 110 Zhang 等人 [6][7][8][9] 通过第一原理拉伸模拟计算, 先 [13] . 该方程由 Murnaghan 于 1944…”

Pinning effect of reactive elements on adhesion energy and adhesive strength of incoherent Al2O3/NiAl interface

“…Similarly, recent theoretical investigation has suggested that a synergistic effect appears to increase the interfacial adhesion with multiple doping such as (Zr, Hf) and (Y, Hf), providing the formation of strong O-Hf(Y)-Ni bonds and Y(Zr)-O-Hf bonds across the interface. 51 Although much attention has been paid to the critical role of reactive elements in the failure between the a-Al 2 O 3 /b-NiAl interface and the performance of on TBCs, much less is known to the physical origin of the surprising enhancement of interface adhesion, stability and mechanical strengths by doping with different REs at the NiAl/Al 2 O 3 interface. For example, Ozfidan et al 51 calculated the work of adhesion (W ad ) in the (Hf + Zr) and (Hf + Y) co-doped Al 2 O 3 /NiAl interface, but the influence of the REs' location and doping concentration of each RE on the interface was not clarified.…”

“…51 Although much attention has been paid to the critical role of reactive elements in the failure between the a-Al 2 O 3 /b-NiAl interface and the performance of on TBCs, much less is known to the physical origin of the surprising enhancement of interface adhesion, stability and mechanical strengths by doping with different REs at the NiAl/Al 2 O 3 interface. For example, Ozfidan et al 51 calculated the work of adhesion (W ad ) in the (Hf + Zr) and (Hf + Y) co-doped Al 2 O 3 /NiAl interface, but the influence of the REs' location and doping concentration of each RE on the interface was not clarified. Therefore in the present work, we shall investigate the following four topics which include the effects of both single-doping and co-doping REs (including Hf, Zr, Dy, Y and La): (1) the bond topology and electronic structure of the most stable interface; (2) the characteristics and mechanism of interface de-cohesion under mechanical loading; (3) the electronic origin of interface adhesion and failure; and (4) a theoretically targeted experiment, which is performed for validation.…”