相关论文: First Principles Studies of Stacking Fault Energie…
Stacking faults and other topological defects in ferroics can have a significant influence on the electronic and mechanical properties of the material. Here, regular stacking faults in the tetragonal tungsten bronze material…
The large magnetocaloric effect (MCE), which accompanies the first order ferromagnetic/anti-ferromagnetic transition in CsCl-ordered Fe-Rh alloys, has been investigated by measurements in slowly cycled magnetic fields of up to 2 T in…
Materials that combine magnetic and ferroelectric properties have generated increasing interest over the last few years, due to both their diverse properties and their potential utility in new types of magnetoelectric device applications.…
Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know…
The binary manganese aluminium (MnAl) alloy with L$1_0$ crystal structure is a promising rare earth element-free permanent magnetic material because of its exceptional magnetic properties. However, experimentally synthesizing it in a stable…
Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…
This paper is devoted to experimental characterisation of linear thermal expansion coefficient (LTEC) and mechanical characteristics of the laser deposited Cu-Fe system multilayer functionally graded (FG) structures and binary Cu-Fe alloys,…
A grand challenge in materials research is identifying the relationship between composition and performance. Herein, we explore this relationship for magnetic properties, specifically magnetic saturation (M$_s$) and magnetic anisotropy…
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…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structure of the alloy. Compositional disorder is shown to close…
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…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
Heusler alloys are widely studied due to their interesting structural and magnetic properties, like magnetic memory shape ability, coupled magneto-structural phase transitions and half-metallicity; ruled, for many cases, by the valence…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Magnesium (Mg) metal has been widely explored as an anode material for Mg-ion batteries (MIBs) owing to its large specific capacity and dendrite-free operation. However critical challenges, such as the formation of passivation layers during…
Scientific study of the effect of structural memory of nonequilibrium defective solids about the processing in magnetic field (the magnetic structural effect (MSE) was continued in this paper. The study was aimed to reveal the universal…
Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with stronger exchange interactions. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of…
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were determined and potential candidates for Guinier-Preston zones…