arXiv subjects

Haixuan Xu

Publications and source records attributed to Haixuan Xu.

11 recordsLinked to original sources

arXiv2026

Composition design of refractory compositionally complex alloys using machine learning models

Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or experimental means, making new RCCA discovery slow and cumbersome. This work has addressed these challenges with an integrated composition design framework that can efficiently and exhaustively explore the relationship between the compositions and two fundamental aspects: 1) the phase stability, including the target body-centered cubic (BCC) phase and its competing phases (hexagonal closed-pack (HCP) structures, Laves and B2 intermetallic phases), and 2) the mechanical properties. This framework is demonstrated with RCCAs within nine refractory metals (Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W). Theory-guided machine learning (ML) models were employed to find the composition-mechanical property relationship of RCCAs, where the established theory is used to supplement the yield strength data at ultra-high temperature, and a forward sequential feature selection (SFS) is used to determine feature selection. The resulting ML model for temperature-dependent yield strength was found to have an R_squared value of 0.98 over the entire temperature range (from 0 to 2000 K). The impact of each constituent element on the six key properties is evaluated. The addition of Nb tends to stabilize the BCC phase and the addition of Ti improves the ductility of RCCAs. Combined with all methods involved in this framework, the on-demand designer allows the alloy designers to have all properties for any RCCA compositions and narrow down the composition space by applying custom screening criteria. The output from the predictor and screener provides valuable guidance for our experimental study of RCCAs and accelerates the pace of materials discovery.

cond-mat.mtrl-sci↗

arXiv2026

Enhanced Elevated-Temperature Strength in Refractory Complex Concentrated Alloys via Temperature-Induced Transition from Screw-to-Edge Dislocation Control

Refractory complex concentrated alloys (RCCAs) show promise for high-temperature applications but often lose strength due to screw-dislocation-controlled plasticity. We demonstrate a temperature-driven transition from screw- to edge-dislocation-controlled deformation in a single-phase NbTaTiV RCCA. Tensile tests from 298-1573 K reveal a pronounced intermediate-temperature strength plateau and yield strengths surpassing other ductile RCCAs and the Ni-based superalloy CMSX-4 above 1273 K. In-situ neutron diffraction, TEM, and molecular dynamics identify a crossover near ~900 K, where edge dislocation glide stabilized by V-induced lattice distortion dominates, enabling enhanced strength retention and a clear design strategy for ultrahigh-temperature applications.

cond-mat.mtrl-sci↗

arXiv2025

Mechanistic Transition from Screw to Edge Dislocation Glide Enhances High-Temperature Strength in Refractory Complex Concentrated Alloys

The strength of body-centered cubic materials is traditionally known to be governed by screw dislocations. However, recent findings reveal that in certain refractory complex concentrated alloys, edge dislocations can instead control strength. This work integrates high-temperature mechanical testing, in-situ neutron scattering during heating and tension, scanning transmission electron microscopy, and molecular dynamics simulations to uncover the mechanism behind this behavior. In the Nb-Ta-Ti-V system, increasing the V content, due to its smaller atomic size, induces substantial atomic misfit that raises the glide barrier for edge dislocations relative to screw dislocations. This effect drives a gradual transition from screw to edge dislocation-controlled deformation, leading to markedly enhanced strength at elevated temperatures.

cond-mat.mtrl-sci↗

arXiv2020

Strain-modulated Slater-Mott crossover of pseudospin-half square-lattice in (SrIrO3)1/ (SrTiO3)1 superlattices

We report on the epitaxial strain-driven electronic and antiferromagnetic modulations of a pseudospin-half square lattice realized in superlattices of (SrIrO3)1/(SrTiO3)1. With increasing compressive strain, we find the low-temperature insulating behavior to be strongly suppressed with a corresponding systematic reduction of both the Neel temperature and the staggered moment. However, despite such a suppression, the system remains weakly insulating above the Neel transition. The emergence of metallicity is observed under large compressive strain but only at temperatures far above the Néel transition. These behaviors are characteristics of the Slater-Mott crossover regime, providing a unique experimental model system of the spin-half Hubbard Hamiltonian with a tunable intermediate coupling strength.

cond-mat.str-el↗

arXiv2020

Emergent electric field control of phase transformation in oxide superlattices

Electric fields can transform materials with respect to their structure and properties, enabling various applications ranging from batteries to spintronics. Recently electrolytic gating, which can generate large electric fields and voltage-driven ion transfer, has been identified as a powerful means to achieve electric-field-controlled phase transformations. The class of transition metal oxides (TMOs) provide many potential candidates that present a strong response under electrolytic gating. However, very few show a reversible structural transformation at room-temperature. Here, we report the realization of a digitally synthesized TMO that shows a reversible, electric-field-controlled transformation between distinct crystalline phases at room-temperature. In superlattices comprised of alternating one-unit-cell of SrIrO3 and La0.2Sr0.8MnO3, we find a reversible phase transformation with a 7% lattice change and dramatic modulation in chemical, electronic, magnetic and optical properties, mediated by the reversible transfer of oxygen and hydrogen ions. Strikingly, this phase transformation is absent in the constituent oxides, solid solutions and larger period superlattices. Our findings open up a new class of materials for voltage-controlled functionality.

cond-mat.mtrl-sci↗

arXiv2018

Anomalous dielectric response at intermixed oxide heterointerfaces

Two-dimensional charge carrier accumulation at oxide heterointerfaces presents a paradigm shift for oxide electronics. Like a capacitor, interfacial charge buildup couples to an electric field across the dielectric medium. To prevent the so-called polar catastrophe, several charge screening mechanisms emerge, including polar distortions and interfacial intermixing which reduce the sharpness of the interface. Here, we examine how atomic intermixing at oxide interfaces affect the balance between polar distortions and electric potential across the dielectric medium. We find that intermixing moves the peak charge distribution away from the oxide/oxide interface; thereby changing the direction of polar distortions away from this boundary with minimal effect on the electric field. This opposing electric field and polar distortions is equivalent to the transient phase transition tipping point observed in double well ferroelectrics; resulting in an anomalous dielectric response -- a possible signature of local negative differential capacitance, with implications for designing dissipationless oxide electronics.

cond-mat.mtrl-sci↗

arXiv2018

Oxygen vacancy formation energies in PbTiO$_3$/SrTiO$_3$ superlattice

The defect stability in a prototypical perovskite oxide superlattice consisting of SrTiO$_3$ and PbTiO$_3$ (STO/PTO) is determined using first principles density functional theory calculations. Specifically, the oxygen vacancy formation energies E$_v$ in the paraelectric and ferroelectric phases of a superlattice with four atomic layers of STO and four layers of PTO (4STO/4PTO) are determined and compared. The effects of charge state, octahedral rotation, polarization, and interfaces on the E$_v$ are examined. The formation energies vary layer-by-layer in the superlattices, with E$_v$ being higher in the ferroelectric phase than that in the paraelectric phase. The two interfaces constructed in these oxide superlattices, which are symmetrically equivalent in the paraelectric systems, exhibit very different formation energies in the ferroelectric superlattices and this can be seen to be driven by the coupling of ferroelectric and rotational modes. At equivalent lattice sites, E$_v$ of charged vacancies is generally lower than that of neutral vacancies. Octahedral rotations (a$^0$a$^0$c$^-$) in the FE superlattice have a significant effect on the E$_v$, increasing the formation energy of vacancies located near the interface but decreasing the formation energy of the oxygen vacancies located in the bulk-like regions of the STO and PTO constituent parts. The formation energy variations among different layers are found to be primarily caused by the difference in the local relaxation at each layer. These fundamental insights into the defect stability in perovskite superlattices can be used to tune defect properties via controlling the constituent materials of superlattices and interface engineering.

cond-mat.mtrl-sci↗

arXiv2018

Giant magnetic response of a two-dimensional antiferromagnet

A fundamental difference between antiferromagnets and ferromagnets is the lack of linear coupling to a uniform magnetic field due to the staggered order parameter. Such coupling is possible via the Dzyaloshinskii-Moriya (DM) interaction but at the expense of reduced antiferromagnetic (AFM) susceptibility due to the canting-induced spin anisotropy. We solve this long-standing problem with a top-down approach that utilizes spin-orbit coupling in the presence of a hidden SU(2) symmetry. We demonstrate giant AFM responses to sub-Tesla external fields by exploiting the extremely strong two-dimensional critical fluctuations preserved under a symmetry-invariant exchange anisotropy, which is built into a square-lattice artificially synthesized as a superlattice of SrIrO3 and SrTiO3. The observed field-induced logarithmic increase of the ordering temperature enables highly efficient control of the AFM order. As antiferromagnets promise to afford switching speed and storage security far beyond ferromagnets, our symmetry-invariant approach unleashes the great potential of functional antiferromagnets.

cond-mat.str-el↗

arXiv2016

Atomic-scale control of magnetic anisotropy via novel spin-orbit coupling effect in La2/3Sr1/3MnO3/SrIrO3 superlattices

Magnetic anisotropy (MA) is one of the most important material properties for modern spintronic devices. Conventional manipulation of the intrinsic MA, i.e. magnetocrystalline anisotropy (MCA), typically depends upon crystal symmetry. Extrinsic control over the MA is usually achieved by introducing shape anisotropy or exchange bias from another magnetically ordered material. Here we demonstrate a pathway to manipulate MA of 3d transition metal oxides (TMOs) by digitally inserting non-magnetic 5d TMOs with pronounced spin-orbit coupling (SOC). High quality superlattices comprised of ferromagnetic La2/3Sr1/3MnO3 (LSMO) and paramagnetic SrIrO3 (SIO) are synthesized with the precise control of thickness at atomic scale. Magnetic easy axis reorientation is observed by controlling the dimensionality of SIO, mediated through the emergence of a novel spin-orbit state within the nominally paramagnetic SIO.

cond-mat.str-el↗

arXiv2014

Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms

We present a comparison of the kinetic Activation-Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly kinetic Monte Carlo (KMC) techniques that were recently used to solve several materials science problems. We show that if the initial displacements are localized the dimer method and the Activation-Relaxation Technique \emph{nouveau} provide similar performance. We also show that k-ART and SEAKMC, although based on different approximations, are in agreement with each other, as demonstrated by the examples of 50 vacancies in a 1950-atom Fe box and of interstitial loops in 16000-atom boxes. Generally speaking, k-ART's treatment of geometry and flickers is more flexible, e.g. it can handle amorphous systems, and rigorous than SEAKMC's, while the later's concept of active volumes permits a significant speedup of simulations for the systems under consideration and therefore allows investigations of processes requiring large systems that are not accessible if not localizing calculations.

physics.comp-ph↗

arXiv2014

Slow relaxation of cascade-induced defects in Fe

On-the-fly kinetic Monte Carlo (KMC) simulations are performed to investigate slow relaxation of non-equilibrium systems. Point defects induced by 25 keV cascades in $α$-Fe are shown to lead to a characteristic time-evolution, described by the \emph{replenish and relax} mechanism. Then, we produce an atomistically-based assessment of models proposed to explain the slow structural relaxation by focusing on the aggregation of 50 vacancies and 25 self-interstital atoms (SIA) in 10-lattice-parameter $α$-Fe boxes, two processes that are closely related to cascade annealing and exhibit similar time signature. Four atomistic effects explain the timescales involved in the evolution: defect concentration heterogeneities, concentration-enhanced mobility, cluster-size dependent bond energies and defect-induced pressure. These findings suggest that the two main classes of models to explain slow structural relaxation, the Eyring model and the Gibbs model, both play a role to limit the rate of relaxation of these simple point-defect systems.

cond-mat.mtrl-sci↗