Effects of alloying elements on the generalised stacking fault energies of Pt: a first-principles study

Structural and elastic properties of binary FCC Pt-Rh alloys – a first-principles study

“…The geometry optimised lattice parameters and calculated enthalpies of binary FCC Pt-Rh alloy compositions are presented in Figure 2. Lattice parameter of pure Pt in this study is 3.998 Å, which is found to be slightly higher than the experimental value of 3.925 Å reported by Murakami et al [24] and theoretical value of 3.977 Å reported by Yao et al [3] and Zhou et al [25]. However, this predicted value is in excellent agreement with other theoretical results of 3.99 Å and 4.00 Å reported by Wu et al [26] and Feng et al [27], respectively.…”

“…In order to determine the hardness H of these systems from first-principles calculations, the empirical model proposed by Chen et al [23], as shown below, is employed as it correlates the moduli (B and G) with hardness. 𝐻𝐻 = 2(𝑘𝑘 2 𝐺𝐺) 0.585 − 3 [3] where 𝑘𝑘 = 𝐺𝐺 𝐵𝐵 is the Pugh's modulus ratio. Chen et al [23] proved that hardness does not only correlate with shear modulus but also with bulk modulus.…”

“…Due to unique properties such as high melting points, high temperature oxidation resistance and corrosion resistance, platinum (Pt) and its alloys are used in a wide range of applications including jewellery, space technology, chemical synthesis, glass and automotive industries [1][2][3][4]. In order to improve its durability at high temperatures, Pt it is often alloyed with other platinum group metals (PGMs), namely, ruthenium (Ru), rhodium (Rh), palladium (Pd), osmium (Os), and iridium (Ir) [5,6].…”

“…Due to the cost of PGMs as well as the industrial urgency to find a solution, the use of computational materials modelling has never been so relevant and convenient, as opposed to traditional 'trial and error" costly ways of developing materials. This is proven by the recent increase in the amount of work that uses the first-principles approach in response to this quest [3,[10][11][12]. Consequently, research to revisit Pt-Rh solid solution alloys has received renewed interest [3,[10][11][12].…”

“…This is proven by the recent increase in the amount of work that uses the first-principles approach in response to this quest [3,[10][11][12]. Consequently, research to revisit Pt-Rh solid solution alloys has received renewed interest [3,[10][11][12]. This is driven by the need to establish deeper understanding on what makes Pt-Rh alloys a suitable choice for application, thus creating a benchmark with set property targets to guide development of alternative alloys.…”