相关论文: Machine Learned Interatomic Potential for Dispersi…
In previous reports a structural transition from a cubic phase of Yb$_3$Rh$_4$Sn$_{13}$ - type to the superlattice variant has been reported at $\sim160$ K for a series of skutterudite-related Ce$_3$M$_4$Sn$_{13}$ compounds, where M=Co, Ru…
The effects of ageing at 800 $^\circ$C on the properties of the IRIS alloy (Ti$_{49.9}$Al$_{48}$W$_2$B$_{0.1}$) are studied. The initial microstructure of this alloy densified by Spark Plasma Sintering (SPS) is mainly composed of lamellar…
Superconductors have the potential to revolutionize technology due to their ability to have zero electrical resistance. However, superconductor materials require either low temperatures or high pressures to function in a superconductive…
Tungsten (W) exhibits desirable properties for extreme applications, such as the divertor in magnetic fusion reactors, but its practicality remains limited due to poor formability and insufficient irradiation resistance. In this work, we…
We have conducted a thorough theoretical and numerical investigation of the electronic susceptibility, polarizability, plasmons, their damping rates, as well as the static screening in pseudospin-1 Dirac cone materials with a flat band, or…
Much research in recent years has focused on using empirical machine learning approaches to extract useful insights on the structure-property relationships of superconductor material. Notably, these approaches are bringing extreme benefits…
Thermoelectric material provides a high hope for converting harmful and useless heat into useful energy, electricity. It can also be used as solid state Peltier coolers in integrated circuits, an outstanding challenge for electronic…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
Understanding the behavior of materials under irradiation is crucial for the design and safety of nuclear reactors, spacecraft, and other radiation environments. The threshold displacement energy (Ed) is a critical parameter for…
Heat management is crucial for state-of-the-art applications such as passive radiative cooling, thermally adjustable wearables, and camouflage systems. Their adaptive versions, to cater to varied requirements, lean on the potential of…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…
The T91 grade and similar 9Cr tempered-martensitic steels (also known as ferritic-martensitic) are leading candidate structural alloys for fast fission nuclear and fusion power reactors. At low temperatures (300 to 400 $^\circ$C) neutron…
Using temperature dependent Raman spectroscopy we address the question of how the transition from bulk to few atomic layers affects the charge density wave (CDW) phases in 1T-TaS2. We find that for crystals with thickness larger than approx…
Nanocrystalline metals are promising radiation tolerant materials due to their large interfacial volume fraction, but irradiation-induced grain growth can eventually degrade any improvement in radiation tolerance. Therefore, methods to…
Recent research on compressed binary hydrides have unveiled the potential for achieving superconductivity at near-room-temperature. Nevertheless, the available decision-making procedures standing behind the selection of constituent elements…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a…
The Czochralski (Cz) method is a widely used process for growing high-quality single crystals, critical for applications in semiconductors, optics, and advanced materials. Achieving optimal growth conditions requires precise control of…
ThMn12-type (Sm,Zr)1(Fe,Co,Ti)12 compounds show great potential for permanent magnets. Magnetically hard anisotropic powders prepared via reduction-diffusion exhibit a significant increase in coercivity from 0.45 T to 1.26 T as the…
The dissipation of energy in dynamic force microscopy is usually described in terms of an adhesion hysteresis mechanism. This mechanism should become less efficient with increasing temperature. To verify this prediction we have measured…