相关论文: Pseudoelastic deformation in Mo-based refractory m…

The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…

Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…

Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…

The creation of moir\'e superlattices in twisted bilayers of two-dimensional crystals has been utilised to engineer quantum material properties in graphene and transition metal dichalcogenide (TMD) semiconductors. Here, we examine the…

We have studied spin density wave (SDW) phase transitions in dimerized quarter-filled Hubbard chains weakly coupled via interchain one-particle hopping, $t_{b0}$. It is shown that there exists a critical value of $t_{b0}$, $t_{b}^\ast$,…

We show that the large orbital degeneracy inherent in Moir\'e heterostructures naturally gives rise to a `high-$T_c$' like phase diagram with a chiral twist - wherein an exotic $\textit{quantum anomalous Hall}$ insulator phase is flanked by…

Stress-induced martensitic transformations enable metastable alloys to exhibit enhanced strain hardening capacity, leading to improved formability and toughness. As is well-known from transformation-induced plasticity (TRIP) steels,…

Ti$_{1-x-y}$Al$_{x}$Zr$_{y}$N cubic alloys within the 25-70\% Al composition range have high age-hardening capabilities due to metastable phase transition pathways at high temperatures. They are thus ideal candidates for ultra-hard…

Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer…

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…

We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two important metallic alloys, NiAl and PdTi. We derive the theory…

We studied the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) like state establishing due to the proximity effect in superconducting Nb/Cu41Ni59 bilayers. Using a special wedge-type deposition technique, series of 20-35 samples could be fabricated…

In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…

The "high-entropy" paradigm has been applied to a central challenge in materials science, the design of new functional materials with enhanced performance for targeted applications, with some notable successes over the last twenty years.…

The magnetic properties of Fe$_2$Ta and Fe$_2$W in the hexagonal Laves phase are computed using density functional theory in the generalised gradient approximation, with the full potential linearised augmented plane wave method. The alloy…

High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

We demonstrate that low-lying triplon excitations in a bilayer Heisenberg antiferromagnet provide a promising avenue to realize magnetic analogs of twisted superfluid and supersolid phases that were recently reported for two-component…

A multidisciplinary approach is presented to analyse the precipitation process in a model Al-Cu alloy. Although this topic has been extensively studied in the past, most of the investigations are focussed either on transmission electron…

We report the synthesis of new equimolar high-entropy alloys (HEAs) formed from five or six 4d/5d transition metals that are each from a different Group of the Periodic Table. These include MoReRuRhPt and MoReRuIrPt, which have a valence…