arXiv subjects

Yogesh K. Vohra

Publications and source records attributed to Yogesh K. Vohra.

At least 19 recordsLinked to original sources

arXiv2026

Pressure-Induced Stacking Disorder and Suppression of Long-Range Sm-type Order in Medium-Entropy Rare-Earth Alloys

Rare-earth medium-entropy alloys provide a platform for investigating how chemical disorder modifies the well-established pressure-induced structural evolution of close-packed $4f$ lanthanides. Here, we study TbHoEr and TbHoDy using synchrotron X-ray diffraction in diamond anvil cells. Both alloys transform from the ambient hexagonal close-packed (hcp) structure to a double hexagonal close-packed (dhcp) phase, while no well-resolved bulk Sm-type intermediate phase is observed. For TbHoEr, compression to 70 GPa further reveals a high-pressure rhombohedral hR24 phase. Unlike the constituent heavy lanthanides, however, both alloys bypass the intermediate Sm-type phase. Two-dimensional diffraction images further reveal streak-like diffuse scattering in the transition region, indicating stacking disorder and limited stacking coherence along the close-packed direction. These observations indicate that the transformation proceeds through a stacking-disordered close-packed state rather than through a well-ordered bulk Sm-type phase. We propose that configurational disorder, local lattice distortion, stacking-fault energetics, and transformation kinetics collectively suppress the development of long-range Sm-type order. The results demonstrate that medium-entropy alloying can fundamentally modify pressure-induced stacking pathways in rare-earth materials under extreme conditions.

cond-mat.mtrl-sci↗

arXiv2026

Synthesizability and Mechanical Properties of High-Entropy Borides: First-Principles and Machine Learning Studies

We perform density functional theory (DFT) calculations to investigate five-metal high-entropy borides (HEBs) in the hexagonal AlB$_2$ structure, considering all 126 possible elemental combinations among the nine group 4-6 transition metals (Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W). The entropy forming ability (EFA) descriptor is employed to evaluate their single-phase synthesizability, and the resulting EFA predictions show good agreement with the experimental data for selected HEBs. Mechanical properties are computed using special quasi-random structures. Several mechanically unstable compounds -- primarily those containing Cr -- are also predicted to be less synthesizable. Machine learning (ML) models are developed to analyze the results. This combined ab initio and ML study provides a systematic roadmap for identifying mechanically superior single-phase HEBs.

cond-mat.mtrl-sci↗

arXiv2026

First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals

We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. An ambient-pressure $T_c$ of $\sim 40$ K and $\sim 20$ K is obtained respectively for B$_2$C$_3$N and B$_4$C$_5$N$_3$ from the Eliashberg gap equations. The relatively high $T_c$ of these compounds is due in part to their high Debye temperatures associated with superhardness. The materials under study are potentially synthesizable, as their formation energies are comparable to those of other recently synthesized superhard B-C-N compounds. Therefore, studying superhard metals could hold the promise of realizing new higher-$T_c$ superconductors at ambient pressure.

cond-mat.supr-con↗

arXiv2026

Pressure-stabilized dual-BCC polymorphism in a rhenium-based high-entropy alloy

Accessing metastable structural states in high-entropy alloys offers a promising route to tailor material properties, yet the use of high pressure to engineer such states remains underexplored. Here, we report the pressure-driven synthesis of a unique metastable dual-BCC microstructure in a near-equimolar ReNbTiZrHf alloy. Starting from an ambient two-phase mixture of hexagonal (C14-derived) and body-centered cubic (BCC) phases, compression induces a selective, diffusionless transformation of the hexagonal constituent into a second, crystallographically distinct BCC polymorph, while the original BCC phase remains stable. Upon decompression, the pressure-induced BCC phase is kinetically trapped, yielding a dual-BCC state that is inaccessible via conventional thermal processing. The pressure-stabilized BCC polymorph is Re-enriched and inherits the exceptional stiffness of its hexagonal parent (bulk modulus ~290 GPa), creating a composite microstructure with pronounced elastic and mechanical contrast relative to the softer original BCC matrix (~180 GPa). These findings demonstrate that pressure can effectively navigate the flat free-energy landscapes of chemically complex alloys, establishing a robust pathway for polymorph engineering and metastable phase design in refractory HEAs.

cond-mat.mtrl-sci↗

arXiv2025

Phase transitions of eutectic high entropy alloy AlCoCrFeNi2.1 under shock compression

High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM-EHEAs) have recently emerged as candidate materials for use in extreme conditions due to their simultaneous high strength and ductility. However, the deformation and structural evolution of AM-EHEAs under conditions of high pressure have not been well characterized, limiting their use in extreme applications. We present dynamic compression experiments and molecular dynamics simulations studying the structural evolution of AM-EHEA AlCoCrFeNi2.1 when compressed to pressures up to 400 GPa. Our in-situ X-ray diffraction measurements capture the appearance of fcc and bcc phases at different pressure conditions, with pure- and mixed-phase regions. Understanding the phase stability and structural evolution of the AM EHEA offers new insights to guide the development of high-performance complex materials for extreme conditions.

cond-mat.mtrl-sci↗

arXiv2025

Unraveling the Robust Superconductivity Phenomenon of High-Entropy Alloy

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 of gigapascal (GPa) into the megabar regime ($\ge 100 GPa$). Motivated by these observations, we perform first-principles electron-phonon calculations for body-centered cubic Nb and NbTi crystals, as well as for special quasi-random structures of Nb$_{0.5}$Ti$_{0.5}$ and (NbTa)$_{0.7}$(HfZrTi)$_{0.3}$ high-entropy alloy (HEA). The calculations unravel the underlying mechanism of robust superconductivity, stemming from a compensation effect between varying electronic and phonon properties under pressure. The results also reveal how structural and chemical disorders modify the superconducting state. The first-principles $T_c$ values agree quantitatively with the experiments throughout the entire pressure range under study. Our work thereby paves the way for exploring superconducting HEAs under pressure via advanced first-principles simulations.

cond-mat.supr-con↗

arXiv2024

Terbium under High Pressure: First-Principles Dynamical Mean-Field Theory Study

Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate terbium (Tb) metal under pressure. We show that Tb exhibits a strong band renormalization due to correlation effects, with the calculated electron density of states in good agreement with the experiments. At higher pressures, the correlated electronic structures persist but with modulation in the Hubbard gap, highlighting the tunability of effective Coulomb interactions and kinetic energies. Our DFT+DMFT calculations further indicate a ferromagnetic ground state of Tb at low pressure and low temperature, as well as a transition from ferromagnetism to paramagnetism at elevated temperatures. These ab initio results also align with the experiments. Our study paves the way for exploring heavy lanthanides via advanced first-principles simulations.

cond-mat.str-el↗

arXiv2024

First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure

Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with experimental crystal structures enable us to examine the magnetic properties of Tb using a self-consistent DFT+U method. The lowest-energy magnetic states in our calculations for different high-pressure Tb phases -- including hcp, $α$-Sm, and dhcp -- are found to be compatible with the corresponding magnetic ordering vectors reported in experiments. The result shows that the inclusion of Hubbard $U$ substantially improves the accuracy and efficiency in modeling correlated rare-earth materials. Our study also provides the necessary $U$ information for other quantum many-body techniques to study Tb under extreme pressure conditions.

cond-mat.str-el↗

arXiv2021

Discovering Superhard B-N-O Compounds by Iterative Machine Learning and Evolutionary Structure Predictions

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the thermodynamic stability of varying B$_x$N$_y$O$_z$ compositions, and then gradually focus on compositional regions with high cohesive energy and high hardness. The results converge quickly after a few iterations. Our resulting ML models show that B$_{x+2}$N$_{x}$O$_{3}$ compounds with $x \geq 3$ (like B$_5$N$_3$O$_3$, B$_6$N$_4$O$_3$, etc.) are potentially superhard and thermodynamically favorable. Our meta-GGA density functional theory calculations indicate that these materials are also wide bandgap ($\ge 4.4$ eV) insulators, with the valence band maximum related to the $p$-orbitals of nitrogen atoms near vacant sites. This study demonstrates that an iterative method combining ML and ab initio simulations provides a powerful tool for discovering novel materials.

cond-mat.mtrl-sci↗

arXiv2020

Machine Learning and Evolutionary Prediction of Superhard B-C-N Compounds

We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric attributes, elemental properties, orbital occupations, and ionic bonding levels. Using the models, we construct triangular graphs for B-C-N compounds to map out their bulk and shear moduli, as well as hardness values. The graphs indicate that a 1:1 B-N ratio can lead to various superhard compositions. We also validate the machine learning results by evolutionary structure prediction and density functional theory. Our study shows that BC$_{10}$N, B$_4$C$_5$N$_3$, and B$_2$C$_3$N exhibit dynamically stable phases with hardness values $>40$GPa, which are potentially new superhard materials that could be synthesized by low-temperature plasma methods.

cond-mat.mtrl-sci↗

arXiv2019

Observation of Two Collapsed Phases in CaRbFe4As4

We report the observation of the pressure-induced, fully-collapsed tetragonal phase of CaRbFe4As4 for P~ 22 GPa via high-pressure x-ray diffraction and magnetotransport measurements. The x-ray measurements, along with resistivity measurements, show that there is an initial half-collapsed tetragonal phase for 6 < P < 22 GPa, in which superconductivity is continuously suppressed from Tc= 35K at P= 3.1 GPa to Tc <2K for P >17.2 GPa, as well as signs of the fully-collapsed tetragonal phase near P=22 GPa. Density functional calculations suggest that both of these transitions are driven by increased As-As bonding, first across the Ca layer, and then at the second transition, across the Rb layer. Although electrical resistivity measurements in the fully-collapsed tetragonal phase do not show superconductivity, there is a change in the slope of both the Hall coefficient and the longitudinal resistance near 22 GPa, suggesting a strong correlation between the electronic and lattice degrees of freedom in this new iron-based superconductor.

cond-mat.str-el↗

arXiv2018

Superconducting and magnetic phase diagram of RbEuFe4As4 and CsEuFe4As4 at high pressure

The recently discovered (Rb,Cs)EuFe4As4 compounds exhibit an unusual combination of superconductivity (Tc = 35 K) and ferromagnetism (Tm = 15 K). We have performed a series of x-ray diffraction, ac magnetic susceptibility, dc magnetization, and electrical resistivity measurements on both RbEuFe4As4 and CsEuFe4As4 to pressures as high as 30 GPa. We find that the superconductivity onset is suppressed monotonically by pressure while the magnetic transition is enhanced at initial rates of dTm/dP = 1.7 K/GPa and 1.5 K/GPa for RbEuFe4As4 and CsEuFe4As4, respectively. Near 7 GPa, Tc onset and Tm become comparable. At higher pressures, signatures of bulk superconductivity gradually disappear. Room temperature x-ray diffraction measurements suggest the onset of a transition from tetragonal (T) to a half collapsed-tetragonal (hcT) phase at 10 GPa (RbEuFe4As4) and 12 GPa (CsEuFe4As4). The ability to tune Tc and Tm into coincidence with relatively modest pressures highlights (Rb,Cs)EuFe4As4 compounds as ideal systems to study the interplay of superconductivity and ferromagnetism.

cond-mat.supr-con↗

arXiv2015

Strongly Coupled Electronic, Magnetic, and Lattice Degrees of Freedom in LaCo5 under Pressure

We have performed the first high-pressure magnetotransport and x-ray diffraction measurements on ferromagnetic LaCo5, confirming the theoretically predicted electronic topological transition driving the magneto-elastic collapse seen in the related compound YCo5. Our x-ray diffraction results show an anisotropic lattice collapse of the c-axis near 10 GPa that is also commensurate with a change in the majority charge carriers evident from high-pressure Hall effect measurements. The coupling of the electronic, magnetic and lattice degrees of freedom is further substantiated by the evolution of the anomalous Hall effect, which couples to the magnetization of the ordered state of LaCo5.

cond-mat.str-el↗

arXiv2015

Superconducting Bi2Te: pressure-induced universality in the (Bi2)m(Bi2Te3)n series

Using high-pressure magnetotransport techniques we have discovered superconductivity in Bi2Te, a member of the infinitely adaptive (Bi2)m(Bi2Te3)n series, whose end members, Bi and Bi2Te3, can be tuned to display topological surface states or superconductivity. Bi2Te has a maximum Tc= 8.6 K at P= 14.5 GPa and goes through multiple high pressure phase transitions, ultimately collapsing into a bcc structure that suggests a universal behavior across the series. High-pressure magnetoresistance and Hall measurements suggest a semi-metal to metal transition near 5.4 GPa, which accompanies the hexagonal to intermediate phase transition seen via x-ray diffraction measurements. In addition, the linearity of Hc2(T) exceeds the Werthamer-Helfand-Hohenberg limit, even in the extreme spin-orbit scattering limit, yet is consistent with other strong spin-orbit materials. Considering these results in combination with similar reports on strong spin-orbit scattering materials seen in the literature, we suggest the need for a new theory that can address the unconventional nature of their superconducting states.

cond-mat.supr-con↗

arXiv2015

Metallicity of Ca2Cu6P5 with Single and Double Copper-Pnictide Layers

We report thermodynamic and transport properties, and also theoretical calculations, for Cu-based compound Ca2Cu6P5 and compare with CaCu(2-x)P2. Both materials have layers of edge-sharing copper pnictide tetrahedral CuP4, similar to Fe-As and Fe-Se layers (with FeAs4, FeSe4) in the iron-based superconductors. Despite the presence of this similar transition-metal pnictide layer, we find that both Ca2Cu6P5 and CaCu(2-x)P2 have temperature-independent magnetic susceptibility and show metallic behavior with no evidence of either magnetic ordering or superconductivity down to 1.8 K. CaCu(2-x)P2 is slightly off-stoichiometric, with delta = 0.14. Theoretical calculations suggest that unlike Fe 3d-based magnetic materials with a large density of states (DOS) at the Fermi surface, Cu have comparatively low DOS, with the majority of the 3d spectral weight located well below Fermi level. The room-temperature resistivity value of Ca2Cu6P5 is only 9 micro ohm-cm, due to a substantial plasma frequency and an inferred electron-phonon coupling lambda of 0.073 (significantly smaller than that of metallic Cu). Also, microscopy result shows that Cu-Cu distance along the c-axis within the double layers can be very short (2.5 A), even shorter than metallic elemental copper bond (2.56 A). The value of dp over dT for CaCu(2-x)P2 at 300 K is approximately three times larger than in Ca2Cu6P5, which suggests the likelihood of stronger electron-phonon coupling. This study shows that the details of Cu-P layers and bonding are important for their transport characteristics. In addition, it emphasizes the remarkable character of the DOS of '122' iron-based materials, despite much structural similarities.

cond-mat.supr-con↗

arXiv2014

Pressure Induced Superconductivity and Structural Transitions in Ba(Fe0.9Ru0.1)2As2

High pressure electrical resistance and x-ray diffraction measurements have been performed on ruthenium-doped Ba(Fe0.9Ru0.1)2As2, up to pressures of 32 GPa and down to temperatures of 10 K, using designer diamond anvils under quasi-hydrostatic conditions. At 3.9 GPa, there is an evidence of pressure-induced superconductivity with Tc onset of 24 K and zero resistance at Tc zero of ~14.5 K. The superconducting transition temperature reaches maximum at ~5.5 GPa and then decreases gradually with increase in pressure before completely disappearing above 11.5 GPa. Upon increasing pressure at 200 K, an isostructural phase transition from a tetragonal (I4/mmm) phase to a collapsed tetragonal phase is observed at 14 GPa and the collapsed phase persists up to at least 30 GPa. The changes in the unit cell dimensions are highly anisotropic across the phase transition and are qualitatively similar to those observed in undoped BaFe2As2 parent.

cond-mat.supr-con↗

arXiv2013

High Pressure Effects on the Superconductivity in Rare-Earth Doped CaFe2As2

High-pressure superconductivity in a rare-earth doped Ca0.86Pr0.14Fe2As2 single crystalline sample has been studied up to 12 GPa and temperatures down to 11 K using designer diamond anvil cell under a quasi-hydrostatic pressure medium. The electrical resistance measurements were complemented by high pressure and low temperature x-ray diffraction studies at a synchrotron source. The electrical resistance measurements show an intriguing observation of superconductivity under pressure, with Tc as high as ~51 K at 1.9 GPa, presenting the highest Tc reported in the intermetallic class of 1-2-2 iron-based superconductors. The resistive transition observed suggests a possible existence of two superconducting phases at low pressures of 0.5 GPa: one phase starting at Tc1 ~48 K, and the other starting at Tc2~16 K. The two superconducting transitions show distinct variations with increasing pressure. High pressure low temperature structural studies indicate that the superconducting phase is a collapsed tetragonal ThCr2Si2-type (122) crystal structure. Our high pressure studies indicate that high Tc state attributed to non-bulk superconductivity in rare-earth doped 1-2-2 iron-based superconductors is stable under compression over a broad pressure range.

cond-mat.supr-con↗

arXiv2012

Pressure Induced Superconductivity in Ba0.5Sr0.5Fe2As2

High-pressure electrical resistance measurements have been performed on single crystal Ba0.5Sr0.5Fe2As2 platelets to pressures of 16 GPa and temperatures down to 10 K using designer diamond anvils under quasi-hydrostatic conditions with an insulating steatite pressure medium. The resistance measurements show evidence of pressure-induced superconductivity with an onset transition temperature at ~31 K and zero resistance at ~22 K for a pressure of 3.3 GPa. The transition temperature decreases gradually with increasing in pressure before completely disappearing for pressures above 12 GPa. The present results provide experimental evidence that a solid solution of two 122-type materials, e.g., Ba1-x.SrxFe2As2 (0 < x <1), can also exhibit superconductivity under high pressure

cond-mat.supr-con↗