Related papers: First principles characterization of reversible ma…
The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-dynamics simulations with a semi-empirical model potential.…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
Ni-Mn-based Heusler alloys, in particular all-d-metal Ni(-Co)-Mn-Ti, are highly promising materials for energy-efficient solid-state refrigeration as large multicaloric effects can be achieved across their magnetostructural martensitic…
Melting properties are critical for designing novel materials, especially for discovering high-performance, high-melting refractory materials. Experimental measurements of these properties are extremely challenging due to their high melting…
Materials such as magnetic shape-memory alloys possess an intrinsic coupling between material's magnetisation and mechanical deformation. These materials also undergo structural phase transitions, with phase boundaries separating different…
The thermodynamic stability of the premartensite (PM) phase has been a topic of extensive investigation in shape memory alloys as it affects the main martensite phase transition and the related physical properties. In general, the PM phase…
Austenite reversion during tempering of a Fe-13.6Cr-0.44C (wt.%) martensite results in an ultrahigh strength ferritic stainless steel with excellent ductility. The austenite reversion mechanism is coupled to the kinetic freezing of carbon…
Shape memory materials have the ability to recover their original shape after a significant amount of deformation when they are subjected to certain stimuli, for instance, heat or magnetic fields. However, their performance is often limited…
Dual-phase $\gamma$-TiAl and $\alpha_2$-Ti$_{3}$Al alloys exhibit high strength and creep resistance at high temperatures. However, they suffer from low tensile ductility and fracture toughness at room temperature. Experimental studies show…
A three-dimensional phase-field model is proposed for simulating the magnetic martensitic phase transformation. The model considers a paramagnetic cubic austenite to ferromagnetic tetragonal martensite transition, as it occurs in magnetic…
Core-level shifts and core-hole screening effects in alloy formation are studied ``ab initio'' by constrained-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are…
The impact of shear deformation in $(1\,0\,1)[1\,0\,\bar{1}]$ system of non-modulated (NM) martensite in Ni$_2$MnGa ferromagnetic shape memory alloy is investigated by means of ab initio atomistic simulations. The shear system is associated…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
This paper presents a comparative study between two micro-macro modeling approaches to simulate stress-induced martensitic transformation in shape memory alloys (SMA). One model is a crystal plasticity based model and the other describes…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
Shape memory polymers (SMPs) are materials with a great potential for future use in smart materials and structures. When heated from cold state (below the transformation temperature, which can either be the glass transition temperature or…
Recent first-principles calculations have predicted Mn$_{2}$Ni{\it X} ({\it X}=Al, Ga, In, Sn) alloys to be magnetic shape memory alloys. Moreover, experiments on Mn$_{2}$NiGa and Mn$_{2}$NiSn suggest that the alloys deviate from the…
Applying a magnetic field to a ferromagnetic Ni$_{50}$Mn$_{34}$In$_{16}$ alloy in the martensitic state induces a structural phase transition to the austenitic state. This is accompanied by a strain which recovers on removing the magnetic…
The perpendicular shape anisotropy-spin transfer torque-magnetic random access memories (PSASTT-MRAMs) takes advantage of the nanopillar free-layer geometry for securing a good thermal stability factor from the shape anisotropy of the…
Framing computation as the transformation of metastable memories, we explore its fundamental thermodynamic limits. The true power of information follows from a novel decomposition of nonequilibrium free energy derived here, which provides a…