arXiv subjects

Petr Veřtát

Publications and source records attributed to Petr Veřtát.

5 recordsLinked to original sources

arXiv2026

Mn-deficient Ni-Mn-Ga alloys: phase transitions, magnetic properties, and disappearance of martensitic transformation

Composition gradients formed during directional solidification are generally considered undesirable in Ni-Mn-Ga magnetic shape-memory alloys. However, these gradients offer a highly effective platform for systematically investigating composition-property relationships under identical growth and heat-treatment conditions. To exploit this approach, one Mn-deficient and two near-stoichiometric Ni-Mn-Ga oligocrystals were grown by optical zone remelting and characterized by X-ray fluorescence mapping, optical microscopy, X-ray diffraction, low-field magnetic measurements, and vibrating-sample magnetometry. The ingots contained elongated grains and axial compositional gradients, primarily associated with the redistribution of Mn and Ga, whereas Ni remained relatively uniformly distributed. The martensitic and premartensitic transformation temperatures generally increased with increasing Mn content. Neither transformation was detected between 10 and 400 K in specimens containing 20.5-22.0 at.% Mn, all of which had $e/a < 7.40$. In contrast, both transformations were observed in the investigated specimens containing at least 22.1 at.% ($e/a \geq 7.46$). This abrupt change may indicate a possible electron-concentration threshold for the occurrence of these transformations. Saturation magnetization increased with Mn content up to 25.8 at.%, reaching 96.9 A m$^2$/kg at 10 K and 71.2 A m$^2$/kg at 300 K. Post-growth annealing increased the transition temperatures and changed the low-field magnetic response. The results indicate that composition-gradient oligocrystals serve as an effective platform for investigating the relationships between composition, structure, and magnetic properties in Ni-Mn-Ga alloys with the same processing history.

cond-mat.mtrl-sci↗

arXiv2026

Anomalous thermal and elastic properties of an epitaxial NiTi film exhibiting R-phase

Shape memory alloys like NiTi are at the core of emerging thermal management applications, including elastocaloric refrigeration, thermoelastic harvesting, and latent heat storage. Most of these applications benefit from a small scale due to the accelerated heat exchange, but obtaining precise functional properties of films is challenging. Here we demonstrate that transient grating spectroscopy (TGS) enables characterization of elastic coefficients and thermal diffusivity of a 3 $μ$m thick epitaxial NiTi film during a thermally induced phase transformation. The in-situ measurement of a complete austenite$\rightarrow$R-phase$\rightarrow$martensite$\rightarrow$austenite temperature cycle reveals that the elastic properties exhibit a crossover of the shear moduli (from $c^\prime < c_{44}$ in austenite to $c^\prime > c_{44}$ in martensite) and that the thermal diffusivity changes by 450 $\%$ between the R-phase and austenite. This dramatic change, together with the absence of hysteresis between the R-phase and austenite, makes NiTi a promising material candidate for thermal switches. The results indicate that the change in thermal diffusivity originates from an anomalous heat capacity of the R-phase. Furthermore, our TGS study provides temperature-dependent thermal and elastic properties required for simulating thermal management microsystems using this material.

cond-mat.mtrl-sci↗

arXiv2026

Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science

High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based materials analysis. However, the widely used pymatgen powder XRD calculator, implemented entirely in Python, can be computationally inefficient for large-scale workloads, limiting throughput. We present XRD-Rust, a Rust-accelerated implementation of the pymatgen powder XRD calculator that maintains compatibility with existing Python-based workflows. The method retains pymatgen for crystal structure handling while reimplementing the computationally intensive parts of the XRD calculation in Rust, with optional further acceleration via SIMD vectorization and multi-threaded execution across reflections using the Rayon library. Performance benchmarking on two large crystallographic datasets, the Materials Cloud Three-Dimensional Structure Database (MC3D, 33 142 structures) and the Crystallography Open Database (COD, 515 181 structures), demonstrates substantial speedups. For MC3D, XRD-Rust achieves a median serial SIMD speedup of 10.8x (median absolute deviation, MAD, 1.8x), increasing to 15.1x (MAD 3.8x) with 8-thread parallel execution, with a maximum runtime reduction from 40.5 s to 0.9 s. For COD, the median serial SIMD acceleration reaches 10.7x (MAD 4.2x), while 8-thread parallel execution yields 19.5x (MAD 10.0x), with a maximum reduction from 1437 min to 1 min. SIMD vectorization alone provides additional performance gains ranging from a few percent to several tens of percent, depending on the workload and execution mode. Overall, these benchmarks demonstrate that XRD-Rust significantly accelerates powder XRD simulations compared to the original pymatgen implementation, enabling efficient high-throughput dataset generation and improving performance in interactive diffraction analysis applications.

cond-mat.mtrl-sci↗

arXiv2025

Atomic Topology and Magnetic Microstructure of Highly Mobile Type I and Supermobile Type II Twin Boundaries in 10M Ni-Mn-Ga Single Crystal

The atomic topology and magnetic microstructure of individual, highly mobile Type I and Type II twin boundaries in 10M Ni-Mn-Ga martensite were investigated by transmission electron microscopy (TEM). The twin boundaries established in a bulk single crystal showed twinning stresses of ~1 MPa for Type I and ~0.1 MPa for Type II twin boundaries. TEM lamellae with a (010) cross-section, their c-axis (easy-magnetization direction) lying in-plane, were prepared by focused ion-beam milling, each containing a single twin boundary of specific type. High-resolution TEM confirmed an atomically sharp Type I twin boundary oriented along the rational (101) plane. The Type II boundary was also atomically sharp, apart from occasional single-atomic-plane steps. This contrasts with previous suggestions of its diffuse nature. Lorentz TEM showed 180° domain walls within martensite variants. The magnetic induction reorients sharply on both twin boundaries, forming 90°-like magnetic domain walls that follow the c-axis easy-magnetization direction.

cond-mat.mtrl-sci↗

arXiv2024

Compliant Lattice Modulations Enable Anomalous Elasticity in Ni-Mn-Ga Martensite

High mobility of twin boundaries in modulated martensites of Ni-Mn-Ga-based ferromagnetic shape memory alloys holds a promise for unique magnetomechanical applications. This feature has not been fully understood so far, and in particular it has yet not been unveiled what makes the lattice mechanics of modulated Ni-Mn-Ga specifically different from other martensitic alloys. Here, results of dedicated laser-ultrasonic measurements on hierarchically twinned five-layer modulated (10 M) crystals fill this gap. Using a combination of transient grating spectroscopy and laser-baser resonant ultrasound spectroscopy, it is confirmed that there is a shear elastic instability in the lattice, being significantly stronger than in any other martensitic material and also than what the first-principles calculations for Ni-Mn-Ga predict. The experimental results reveal that the instability is directly related to the lattice modulations. A lattice-scale mechanism of dynamic faulting of the modulation sequence that explains this behavior is proposed; this mechanism can explain the extraordinary mobility of twin boundaries in 10 M.

cond-mat.mtrl-sci↗