Related papers: Titanium $\alpha - \omega$ phase transformation pa…
This study examines the phase transitions occurring during linear heating of the Zr15Nb alloy through a comprehensive, multi-technique methodology comprising in-situ high-energy synchrotron X-ray diffraction (HEXRD), electrical resistance…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
Dynamic control of conductivity and optical properties via atomic structure changes is of tremendous technological importance in information storage. Energy consumption considerations provide a driving force toward employing thin materials…
A structural orthorhombic-to-tetragonal phase transition was recently discovered in the heavy-fermion compound UTe$_2$ at a pressure $p^*\simeq3-8$~GPa [Honda \textit{et al.}, J. Phys. Soc. Jpn. \textbf{92}, 044702 (2023); Huston \textit{et…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Titanium and its alloys undergo temperature-driven martensitic phase transformation leading to the development of complex microstructures at mesoscale. Optimizing the mechanical properties of these materials requires an understanding of the…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
In this paper we explain how to set up what is in fact the only possible consistent construction scheme for a Landau theory of high pressure phase transitions that systematically allows to take into account elastic nonlinearities. We also…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
We combine ultrafast electron diffraction and time-resolved terahertz spectroscopy measurements to unravel the connection between structure and electronic transport properties during the photoinduced insulator-metal transitions in vanadium…
The coexistence of different ferroelectric phases enables the tunability of the macroscopic properties and extensive applications from piezoelectric transducers to nonvolatile memories. Here we develop a thermodynamic model to predict the…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
La$_3$Ni$_2$O$_7$, a bilayer nickelate with Ruddlesden-Popper structure, undergoes a pressure-induced structural transition from a tilted Amam phase to an untilted Fmmm (or I4/mmm) phase near 10-15 GPa, concomitant with the emergence of…
The structure and stability of iron near melting at multi-megabar pressures are of significant interest in high pressure physics and earth and planetary sciences. While the body-centered cubic (BCC) phase is generally recognized as unstable…
Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here,…
Layered transition metal dichalcogenides MoTe$_2$ and WTe$_2$ share almost similar lattice constants as well as topological electronic properties except their structural phase transitions. While the former shows a first-order phase…