arXiv subjects

Fredrik Eriksson

Publications and source records attributed to Fredrik Eriksson.

At least 19 recordsLinked to original sources

arXiv2025

Dynasor 2: From Simulation to Experiment Through Correlation Functions

Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynamics from atomistic simulations, they serve as valuable tools for understanding material behavior. Experimentally, material properties are commonly probed through scattering measurements, which also provide access to static and dynamic structure factors. However, it is not trivial to decode these due to complex interactions between atomic motion and the probe. Atomistic simulations can help bridge this gap, allowing for detailed understanding of the underlying dynamics. In this paper, we illustrate how correlation functions provide structural and dynamical insights from simulation and showcase the strong agreement with experiment. To compute the correlation functions, we have updated the Python package dynasor with a new interface and, importantly, added support for weighting the computed quantities with form factors or cross sections, facilitating direct comparison with probe-specific structure factors. Additionally, we have incorporated the spectral energy density method, which offers an alternative view of the dispersion for crystalline systems, as well as functionality to project atomic dynamics onto phonon modes, enabling detailed analysis of specific phonon modes from atomistic simulation. We illustrate the capabilities of dynasor with diverse examples, ranging from liquid Ni3Al to perovskites, and compare computed results with X-ray, electron and neutron scattering experiments. This highlights how computed correlation functions can not only agree well with experimental observations, but also provide deeper insight into the atomic-scale structure and dynamics of a material.

cond-mat.mtrl-sci↗

arXiv2025

Optimization of magnetic contrast layer for neutron reflectometry

Neutron reflectivity is a powerful technique for probing density profiles in films, with applications across Physics, Chemistry, and Biology. However, challenges arise when dealing with samples characterized by high roughness, unknown scattering length density (SLD) with low contrast, very thin layers, or complex multi-layered structures, that cannot be uniquely resolved due to the phase problem. Incorporating a magnetic reference layer (MRL) and using polarized neutron reflectivity improves sensitivity and modeling accuracy by providing complementary information. In this study, we introduce a quantitative way to compare MRL systems in a model-free way. We apply this approach to demonstrate that CoTi alloys offer a superior solution as an MRL compared to the commonly used Fe or Ni-based MRLs. The low nuclear and magnetic scattering length densities of CoTi significantly enhance sensitivity, making it particularly advantageous for soft matter research. Furthermore, the tunable Co vs Ti ratio allows for optimization of the SLDs to achieve maximum sensitivity, establishing CoTi as a highly effective choice for MRL applications. The applied simulation framework for optimizing MRL sensitivity to a specific materials system and research question is a generic approach that can be used prior to growing the MRL for a given experiment.

cond-mat.mtrl-sci↗

arXiv2025

Magnetic hysteresis control in thin film Fe/Si multilayers by incorporation of B4C

Magnetic hysteresis properties in Fe/Si multilayers have been studied as a function of the B4C content to control magnetization amplitude, coercivity, and hysteresis tilt, properties that are beneficial to tune for advancing applications in e.g. data storage, spintronics, and sensors. With an ion-assisted magnetron sputtering technique, 35 distinct thin film multilayer samples were prepared and their magnetic and structural properties were characterized by vibrating sample magnetometry, X-ray photoelectron spectroscopy, near edge X-ray absorption fine structure spectroscopy, and X-ray and neutron scattering methods. Key findings indicate that adding B4C lowers the coercivity and can decrease the saturation magnetization, demonstrating the tunability of magnetic responses based on composition. For samples with =30{\AA} periodicity, 10-15% of B4C addition produces antiferromagnetically (AF) coupled multilayers, and such AF coupling strength increases with the B4C content. Our findings reveal that B atoms do not chemically bind within the Fe atoms but instead occupy interstitial positions, disrupting medium- to long-range crystallinity thereby inducing the amorphization. Thereon, the observed effects on magnetic properties are directly attributed to this amorphization process caused by the presence of B4C. The demonstrated ability to finely adjust magnetic properties by varying the B4C content offers a promising approach to overcome challenges in magnetic device performance and efficiency.

cond-mat.mtrl-sci↗

arXiv2025

The Role of 11B4C Interlayers in Enhancing Fe/Si Multilayer Performance for Polarized Neutron Mirrors

This study investigates the effects of incorporating 11B4C interlayers into Fe/Si multilayers, with a focus on interface quality, reflectivity, polarization, and magnetic properties for polarized neutron optics. It is found that the introduction of 1 {\AA} and 2 {\AA} 11B4C interlayers significantly improves the interface sharpness, reducing interface width and preventing excessive Si diffusion into the Fe layers. X-ray reflectivity and polarized neutron reflectivity measurements show enhanced reflectivity and polarization, with a notable increase in polarization for 30 {\AA} period multilayers. The inclusion of interlayers also helps prevent the formation of iron-silicides, improving both the magnetic properties and neutron optical performance. However, the impact of interlayers is less pronounced in thicker-period multilayers (100 {\AA}), primarily due to the ratio between layer and interface widths. These results suggest that 11B4C interlayers offer a promising route for optimizing Fe/Si multilayer performance in polarized neutron mirrors.

cond-mat.mtrl-sci↗

arXiv2025

Diminished spin-flip reflectivity in stacked multilayers with varying period thicknesses of Fe/Si by incorporating 11B4C

This study investigates the effects of 11B4C co-sputtering on the structural and optical properties of Fe/Si stacked multilayers, with a focus on neutron supermirror applications. X-ray and neutron reflectivity techniques reveal that 11B4C incorporation improves interface sharpness, reduces roughness, and enhances reflectivity for all multilayer periods. Neutron reflectivity measurements show reduced spin-flip intensities, while wafer-curvature measurements indicate a 50% reduction in internal stress, allowing for higher mechanical stability of the multilayers. These improvements are attributed to the amorphization of Fe layers, which also suppress the formation of structural and magnetic domains responsible for stress and spin-flip scattering. In contrast, the pure Fe/Si sample exhibits a persistent half-order Bragg peak, indicating residual antiferromagnetic coupling. The results demonstrate that 11B4C enhances neutron optics by reducing spin-flip effects, increasing reflectivity and polarization, and alleviating stress, enabling the use of polarizers at reduced external fields compared to pure Fe/Si multilayers. These findings establish 11B4C as a transformative material for advancing neutron supermirror technology, paving the way for more efficient, stable, and high-performance polarizers in next-generation neutron optics.

cond-mat.mtrl-sci↗

arXiv2025

Persistent Uncorrelated Magnetic Domains in Fe/Si Multilayers and their suppression by incorporating 11B4C

This study investigates magnetic domains in Fe/Si and Fe/Si + B4C multilayers using spin flip off-specular polarized neutron reflectometry. The results show that Fe/Si multilayers exhibit pronounced spin flip off-specular scattering originating from magnetic domains that are uncorrelated out of plane. With increasing external magnetic field the domains progressively coalesce and their magnetization rotates toward alignment with the applied field, approaching a homogeneous magnetic state at higher fields. In contrast, Fe/Si + B4C multilayers exhibit no detectable spin flip off-specular scattering already at low fields, indicating that the multilayer reaches magnetic saturation at significantly lower applied fields. The scattering patterns are interpreted using distorted wave Born approximation simulations in BornAgain, enabled by our added code for simulating magnetic domains and magnetic ordering. To further probe the magnetic behavior, low-energy mu+SR measurements were performed, representing the first mu+SR investigation of polarizing neutron optics multilayers. Together with comparison to previously reported VSM data, these measurements provide insight into the magnetic behavior across short range, medium range, and long range length scales. The results show that incorporating approximately 15 vol.% B4C makes the magnetic configuration highly responsive to external magnetic fields, with clear sensitivity to both in-plane and out-of-plane field geometries. These results show that B4C suppresses magnetic domains and spin flip off-specular scattering, improving Fe/Si coatings for neutron polarization optics in regards to off-specular scattering, and other applications requiring easy magnetic manipulation.

cond-mat.mtrl-sci↗

arXiv2024

Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability at large scales. Here, we present an integration of PIMD methods, including thermostatted ring-polymer molecular dynamics (TRPMD), into the open-source GPUMD package, combined with highly accurate and efficient machine-learned neuroevolution potential (NEP) models. This approach achieves almost the accuracy of first-principles calculations with the computational efficiency of empirical potentials, enabling large-scale atomistic simulations that incorporate nuclear quantum effects. We demonstrate the efficacy of the combined NEP-PIMD approach by examining various thermal properties of diverse materials, including lithium hydride (LiH), three porous metal-organic frameworks (MOFs), liquid water, and elemental aluminum. For LiH, our NEP-PIMD simulations successfully capture the isotope effect, reproducing the experimentally observed dependence of the lattice parameter on the reduced mass. For MOFs, our results reveal that achieving good agreement with experimental data requires consideration of both nuclear quantum effects and dispersive interactions. For water, our PIMD simulations capture the significant impact of nuclear quantum effects on its microscopic structure. For aluminum, the TRPMD method effectively captures thermal expansion and phonon properties, aligning well with quantum mechanical predictions. This efficient NEP-PIMD approach opens new avenues for exploring complex material properties influenced by nuclear quantum effects, with potential applications across a broad range of materials.

cond-mat.mtrl-sci↗

arXiv2024

Defect-assisted reversible phase transition in mono- and few-layer ReS$_2$

Transition metal dichalcogenide (TMD) materials have attracted substantial interest due to their remarkable excitonic, optical, electrical, and mechanical properties, which are highly dependent on their crystal structure. Controlling the crystal structure of these materials is essential for fine-tuning their performance, $\textit{e.g.}$, linear and nonlinear optical, as well as charge transport properties. While various phase-switching TMD materials, like molybdenum telluride (MoTe$_2$), are available, their transitions are often irreversible. Here, we investigate the mechanism of a light-induced reversible phase transition in mono- and bilayer flakes of rhenium disulfide (ReS$_2$). Our observations, based on scanning transmission electron microscopy, nonlinear spectroscopy, and density functional theory calculations, reveal a transition from the ground T$''$ (double distorted T) to the metastable H$'$ (distorted H) phase under femtosecond laser irradiation or influence of highly-energetic electrons. We show that the formation of sulfur vacancies facilitates this phenomenon. Our findings pave the way towards actively manipulating the crystal structure of ReS$_2$ and possibly its heterostructures.

physics.optics↗

arXiv2024

Morphology of buried interfaces in ion-assisted magnetron sputter deposited 11B4C-containing Ni/Ti multilayer neutron optics investigated by grazing incidence small angle scattering

Multilayer neutron optics require precise control of interface morphology for optimal performance. In this work, we investigate the effects of different growth conditions on the interface morphology of Ni/Ti based multilayers, with a focus on incorporating low-neutron-absorbing 11B4C and using different ion assistance schemes. Grazing incidence small angle X-ray scattering was used to probe the structural and morphological details of buried interfaces, revealing that the layers become more strongly correlated and the interfaces form mounds with increasing amounts of 11B4C. Applying high flux ion assistance during growth can reduce mound formation but lead to interface mixing, while a high flux modulated ion assistance scheme with an initial buffer layer grown at low ion energy and the top layer at higher ion energy prevents intermixing. The optimal condition was found to be adding 26.0 at.% 11B4C combined with high flux modulated ion assistance. A multilayer with a period of 48.2 Å and 100 periods was grown under these conditions, and coupled fitting to neutron and X-ray reflectivity data revealed an average interface width of only 2.7 Å, a significant improvement over the current state-of-the-art commercial Ni/Ti multilayers. Overall, our study demonstrates that the addition of 11B4C and the use of high flux modulated ion assistance during growth can significantly improve the interface morphology of Ni/Ti multilayers, leading to improved neutron optics performance.

cond-mat.mtrl-sci↗

arXiv2024

Material design optimization for large-m 11B4C-based Ni/Ti supermirror neutron optics

State-of-the-art Ni/Ti supermirror neutron optics have limited reflected intensity and a restricted neutron energy range due to the interface width. Incorporating low-neutron-absorbing 11B4C enhances reflectivity and allows for thinner layers to be deposited, with which more efficient supermirrors with higher m-values can be realized. However, incorporating 11B4C reduces the optical contrast, limiting the attainable reflectivity at low scattering vectors, making this approach infeasible. This study explores various approaches to optimize the material design of 11B4C-containing Ni/Ti supermirrors to maintain high reflectivity at low scattering vectors and achieve low interface widths at large scattering vectors. The scattering length density contrast versus interface width is investigated for multilayer periods of 30 Å, 48 Å, and 84 Å, for designs involving pure Ni/Ti multilayers, multilayers with 11B4C co-deposited in Ni and Ti layers, multilayers with 11B4C co-deposited only in Ni layers, and multilayers with 11B4C as thin interlayers between Ni and Ti layers. Our results suggest that a depth-graded hybrid material design by incorporating 11B4C inside the Ni and Ti layers, below approximately 26 Å, and introducing 1.5 Å 11B4C interlayers between the thicker Ni and Ti layers can achieve a higher reflectivity than state-of-the-art Ni/Ti multilayers over the entire scattering vector range.

cond-mat.mtrl-sci↗

arXiv2023

Tuning the lattice thermal conductivity in van-der-Waals structures through rotational (dis)ordering

It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), which is for example of interest for applications in waste heat management in integrated circuits. Here, we show by atomic scale simulations based on machine-learned potentials that this principle extends to other two-dimensional materials including C and BN. In all three materials introducing rotational disorder drives the through-plane LTC to the glass limit, while the in-plane LTC remains almost unchanged compared to the ideal bulk materials. We demonstrate that the ultralow through-plane LTC is connected to the collapse of their transverse acoustic modes in the through-plane direction. Furthermore, we find that the twist angle in periodic moiré structures representing rotational order provides an efficient means for tuning the through-plane LTC that operates for all chemistries considered here. The minimal through-plane LTC is obtained for angles between 1 and 4 degree depending on the material, with the biggest effect in MoS2. The angular dependence is correlated with the degree of stacking disorder in the materials, which in turn is connected to the slip surface. This provides a simple descriptor for predicting the optimal conditions at which the LTC is expected to become minimal.

cond-mat.mtrl-sci↗

arXiv2023

Limits of the phonon quasi-particle picture at the cubic-to-tetragonal phase transition in halide perovskites

The soft modes associated with continuous-order phase transitions are associated with strong anharmonicity. This leads to the overdamped limit where the phonon quasi-particle picture can breakdown. However, this limit is commonly restricted to a narrow temperature range, making it difficult to observe its signature feature, namely the breakdown of the inverse relationship between the relaxation time and damping. Here we present a physically intuitive picture based on the relaxation times of the mode coordinate and its conjugate momentum, which at the instability approach infinity and the inverse damping factor, respectively. We demonstrate this behavior for the cubic-to-tetragonal phase transition of the inorganic halide perovskite CsPbBr$_3$ via molecular dynamics, and show that the overdamped region extends almost 200 K above the transition temperature. Further, we investigate how the dynamics of these soft phonon modes change when crossing the phase transition.

cond-mat.mtrl-sci↗

arXiv2020

Efficient construction of linear models in materials modeling and applications to force constant expansions

Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression and feature selection approaches, the convergence behavior of these techniques, in particular with respect to thermodynamic properties is not well understood. Here, we therefore analyze the efficacy and efficiency of several state-of-the-art regression and feature selection methods, in particular in the context of FC extraction and the prediction of different thermodynamic properties. Generic feature selection algorithms such as recursive feature elimination with ordinary least-squares (OLS), automatic relevance determination regression, and the adaptive least absolute shrinkage and selection operator can yield physically sound models for systems with a modest number of degrees of freedom. For large unit cells with low symmetry and/or high-order expansions they come, however, with a non-negligible computational cost that can be more than two orders of magnitude higher than that of OLS. In such cases, OLS with cutoff selection provides a viable route as demonstrated here for both second-order FCs in large low-symmetry unit cells and high-order FCs in low-symmetry systems. While regression techniques are thus very powerful, they require well-tuned protocols. Here, the present work establishes guidelines for the design of protocols that are readily usable, e.g., in high-throughput and materials discovery schemes. Since the underlying algorithms are not specific to FC construction, the general conclusions drawn here also have a bearing on the construction of other linear models in physics and materials science.

cond-mat.mtrl-sci↗

arXiv2019

Reactive magnetron sputtering of tungsten target in krypton/trimethylboron atmosphere

W-B-C films were deposited on Si(100) substrates held at elevated temperature by reactive sputtering from a W target in Kr/trimethylboron (TMB) plasmas. Quantitative analysis by X-ray photoelectron spectroscopy (XPS) shows that the films are W-rich between ~ 73 and ~ 93 at.% W. The highest metal content is detected in the film deposited with 1 sccm TMB. The C and B concentrations increase with increasing TMB flow to a maximum of ~18 and ~7 at.%, respectively, while the O content remains nearly constant at 2-3 at.%. Chemical bonding structure analysis performed after samples sputter-cleaning reveals C-W and B-W bonding and no detectable W-O bonds. During film growth with 5 sccm TMB and 500 oC or with 10 sccm TMB and 300-600 oC thin film X-ray diffraction shows the formation of cubic 100-oriented WC1-x with a possible solid solution of B. Lower flows and lower growth temperatures favor growth of W and W2C, respectively. Depositions at 700 and 800 oC result in the formation of WSi2 due to a reaction with the substrate. At 900 oC, XPS analysis shows ~96 at.% Si in the film due to Si interdiffusion. Scanning electron microscopy images reveal a fine-grained microstructure for the deposited WC1-x films. Nanoindentation gives hardness values in the range from ~23 to ~31 GPa and reduced elastic moduli between ~220 and 280 GPa in the films deposited at temperatures lower than 600 oC. At higher growth temperatures the hardness decreases by a factor of 3 to 4 following the formation of WSi2 at 700-800 oC and Si-rich surface at 900 oC.

cond-mat.mtrl-sci↗

arXiv2019

Thermal conductivity in intermetallic clathrates: A first principles perspective

Inorganic clathrates such as Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ commonly exhibit very low thermal conductivities. A quantitative computational description of this important property has proven difficult, in part due to the large unit cell, the role of disorder, and the fact that both electronic carriers and phonons contribute to transport. Here, we conduct a systematic analysis of the temperature and composition dependence of low-frequency modes associated with guest species in Ba$_8$Ga$_{x}$Ge$_{46-x}$ and Ba$_8$Al$_{x}$Si$_{46-x}$ ("rattler modes"), as well as of thermal transport in stoichiometric Ba$_8$Ga$_{16}$Ge$_{30}$. To this end, we account for phonon-phonon interactions by means of temperature dependent effective interatomic force constants (TDIFCs), which we find to be crucial in order to achieve an accurate description of the lattice part of the thermal conductivity. While the analysis of the thermal conductivity is often largely focused on the rattler modes, here, it is shown that at room temperatures modes with $\hbarω\gtrsim\,10\,\text{meV}$ account for 50\%\ of lattice heat transport. Finally, the electronic contribution to the thermal conductivity is computed, which shows the Wiedemann-Franz law to be only approximately fulfilled. As a result, it is crucial to employ the correct prefactor when separating electronic and lattice contributions for experimental data.

cond-mat.mtrl-sci↗

arXiv2019

The hiphive package for the extraction of high-order force constants by machine learning

The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely extend beyond third order when input data is obtained from first-principles calculations. Methods based on parameter fitting in the spirit of interatomic potentials, on the other hand, can extract FC parameters from semi-random configurations of high information density and advanced regularized regression methods can recover physical solutions from a limited amount of data. Here, we present the hiPhive Python package, that enables the construction of force constant models up to arbitrary order. hiPhive exploits crystal symmetries to reduce the number of free parameters and then employs advanced machine learning algorithms to extract the force constants. Depending on the problem at hand both over and underdetermined systems are handled efficiently. The FCs can be subsequently analyzed directly and or be used to carry out e.g., molecular dynamics simulations. The utility of this approach is demonstrated via several examples including ideal and defective monolayers of MoS$_2$ as well as bulk nickel.

cond-mat.mtrl-sci↗

arXiv2019

Compositional dependence of epitaxial Tin+1SiCn MAX-phase thin films grown from a Ti3SiC2 compound target

We investigate sputtering of a Ti3SiC2 compound target at temperatures ranging from RT (no applied external heating) to 970 oC as well as the influence of the sputtering power at 850 oC for the deposition of Ti3SiC2 films on Al2O3(0001) substrates. Elemental composition obtained from time-of-flight energy elastic recoil detection analysis shows an excess of carbon in all films, which is explained by differences in angular distribution between C, Si and Ti, where C scatters the least during sputtering. The oxygen content is 2.6 at.% in the film deposited at RT and decreases with increasing deposition temperature, showing that higher temperatures favor high purity films. Chemical bonding analysis by X-ray photoelectron spectroscopy shows C-Ti and Si-C bonding in the Ti3SiC2 films and Si-Si bonding in the Ti3SiC2 compound target. X-ray diffraction reveals that the phases Ti3SiC2, Ti4SiC3, and Ti7Si2C5 can be deposited from a Ti3SiC2 compound target at substrate temperatures above 850 oC and with growth of TiC and the Nowotny phase Ti5Si3Cx at lower temperatures. High-resolution scanning transmission electron microscopy shows epitaxial growth of Ti3SiC2, Ti4SiC3, and Ti7Si2C5 on TiC at 970 oC. Four-point probe resistivity measurements give values in the range 120 to 450 micro-Ohm-cm and with the lowest values obtained for films containing Ti3SiC2, Ti4SiC3, and Ti7Si2C5.

cond-mat.mtrl-sci↗

arXiv2018

Chemical bonding in carbide MXene nanosheets

The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy. Changes in band structures of stacked nano sheets of different thicknesses are analyzed in connection to known hybridization regions of TiC and TiO2 that affect elastic and transport properties. By employing high excitation energy, the photoelectron cross-section for the C 2s - Ti 3d hybridization region at the bottom of the valence band is enhanced. As shown in this work, the O 2p and F 2p bands are shown to strongly depend both on the bond lengths to the surface groups and the adsorption sites. The effect of surface oxidation and Ar+ sputtering on the electronic structure is also discussed.

cond-mat.mtrl-sci↗