-
Activated solids: Spontaneous deformations, non-affine fluctuations, softening, and failure
Authors:
Parswa Nath,
Debankur Das,
Surajit Sengupta,
Debasish Chaudhuri
Abstract:
Internal activity can fundamentally reshape the mechanical behavior of solids, yet its role in softening and failure remains incompletely understood. In this study, we investigate spontaneous deformations in activated solids via non-affine fluctuations that quantify local rearrangements relative to global strain. Using scaling analysis and numerical simulations, we show that non-affinity in crysta…
▽ More
Internal activity can fundamentally reshape the mechanical behavior of solids, yet its role in softening and failure remains incompletely understood. In this study, we investigate spontaneous deformations in activated solids via non-affine fluctuations that quantify local rearrangements relative to global strain. Using scaling analysis and numerical simulations, we show that non-affinity in crystalline solids grows quadratically with active speed, increases linearly with persistence time before saturating, and scales inversely with the distance to the melting density. Spatial correlations reveal an activity-dependent growing correlation length, while relaxation dynamics are governed by the active persistence time. With increasing activity, the distributions of local non-affinity broaden, become more skewed, and develop heavy tails, eventually forming a secondary maximum that signals coexisting small and large non-affinities; this heterogeneity precedes defect formation and two-step melting from solid to hexatic and ultimately to fluid. Finally, we demonstrate that spatially patterned activation provides a simple route to locally induce non-affinity and mechanical softening. Our predictions are experimentally testable and suggest a pathway to tunable mechanics in adaptive metamaterials, with implications for mechanical regulation in biological systems.
△ Less
Submitted 17 March, 2026; v1 submitted 9 April, 2025;
originally announced April 2025.
-
Quantum complexity and localization in random and time-periodic unitary circuits
Authors:
Himanshu Sahu,
Aranya Bhattacharya,
Pingal Pratyush Nath
Abstract:
We study the growth and saturation of complexity in Krylov basis in random quantum circuits. In Haar-random unitary evolution, we show that, for large system sizes, this notion of complexity grows linearly before saturating at a late-time value of $d/2$, where $d$ is the Hilbert space dimension, at timescales $\sim d$. Our numerical analysis encompasses two classes of random circuits: brick-wall r…
▽ More
We study the growth and saturation of complexity in Krylov basis in random quantum circuits. In Haar-random unitary evolution, we show that, for large system sizes, this notion of complexity grows linearly before saturating at a late-time value of $d/2$, where $d$ is the Hilbert space dimension, at timescales $\sim d$. Our numerical analysis encompasses two classes of random circuits: brick-wall random unitary circuits and Floquet random circuits. In brick-wall case, complexity in Krylov basis exhibits dynamics consistent with Haar-random unitary evolution, while the inclusion of measurements significantly slows its growth down. For Floquet random circuits, we show that localized phases lead to reduced late-time saturation values of the complexity enabling us to probe the transition between thermal and many-body localized phases.
△ Less
Submitted 8 June, 2026; v1 submitted 5 September, 2024;
originally announced September 2024.
-
Krylov complexity for non-local spin chains
Authors:
Aranya Bhattacharya,
Pingal Pratyush Nath,
Himanshu Sahu
Abstract:
Building upon recent research in spin systems with non-local interactions, this study investigates operator growth using the Krylov complexity in different non-local versions of the Ising model. We find that the non-locality results in a faster scrambling of the operator to all sites. While the saturation value of Krylov complexity of local integrable and local chaotic theories differ by a signifi…
▽ More
Building upon recent research in spin systems with non-local interactions, this study investigates operator growth using the Krylov complexity in different non-local versions of the Ising model. We find that the non-locality results in a faster scrambling of the operator to all sites. While the saturation value of Krylov complexity of local integrable and local chaotic theories differ by a significant margin, this difference is much suppressed when non-local terms are introduced in both regimes. This results from the faster scrambling of information in the presence of non-locality. In addition, we investigate the behavior of level statistics and spectral form factor as probes of quantum chaos to study the integrability breaking due to non-local interactions. Our numerics indicate that in the non-local case, late time saturation of Krylov complexity distinguishes between different underlying theories, while the early time complexity growth distinguishes different degrees of non-locality.
△ Less
Submitted 10 March, 2025; v1 submitted 18 December, 2023;
originally announced December 2023.
-
On Krylov complexity in open systems: an approach via bi-Lanczos algorithm
Authors:
Aranya Bhattacharya,
Pratik Nandy,
Pingal Pratyush Nath,
Himanshu Sahu
Abstract:
Continuing the previous initiatives arXiv: 2207.05347 and arXiv: 2212.06180, we pursue the exploration of operator growth and Krylov complexity in dissipative open quantum systems. In this paper, we resort to the bi-Lanczos algorithm generating two bi-orthogonal Krylov spaces, which individually generate non-orthogonal subspaces. Unlike the previously studied Arnoldi iteration, this algorithm rend…
▽ More
Continuing the previous initiatives arXiv: 2207.05347 and arXiv: 2212.06180, we pursue the exploration of operator growth and Krylov complexity in dissipative open quantum systems. In this paper, we resort to the bi-Lanczos algorithm generating two bi-orthogonal Krylov spaces, which individually generate non-orthogonal subspaces. Unlike the previously studied Arnoldi iteration, this algorithm renders the Lindbladian into a purely tridiagonal form, thus opening up a possibility to study a wide class of dissipative integrable and chaotic systems by computing Krylov complexity at late times. Our study relies on two specific systems, the dissipative transverse-field Ising model (TFIM) and the dissipative interacting XXZ chain. We find that, for the weak coupling, initial Lanczos coefficients can efficiently distinguish integrable and chaotic evolution before the dissipative effect sets in, which results in more fluctuations in higher Lanczos coefficients. This results in the equal saturation of late-time complexity for both integrable and chaotic cases, making the notion of late-time chaos dubious.
△ Less
Submitted 14 December, 2023; v1 submitted 7 March, 2023;
originally announced March 2023.
-
Operator growth and Krylov construction in dissipative open quantum systems
Authors:
Aranya Bhattacharya,
Pratik Nandy,
Pingal Pratyush Nath,
Himanshu Sahu
Abstract:
Inspired by the universal operator growth hypothesis, we extend the formalism of Krylov construction in dissipative open quantum systems connected to a Markovian bath. Our construction is based upon the modification of the Liouvillian superoperator by the appropriate Lindbladian, thereby following the vectorized Lanczos algorithm and the Arnoldi iteration. This is well justified due to the incorpo…
▽ More
Inspired by the universal operator growth hypothesis, we extend the formalism of Krylov construction in dissipative open quantum systems connected to a Markovian bath. Our construction is based upon the modification of the Liouvillian superoperator by the appropriate Lindbladian, thereby following the vectorized Lanczos algorithm and the Arnoldi iteration. This is well justified due to the incorporation of non-Hermitian effects due to the environment. We study the growth of Lanczos coefficients in the transverse field Ising model (integrable and chaotic limits) for boundary amplitude damping and bulk dephasing. Although the direct implementation of the Lanczos algorithm fails to give physically meaningful results, the Arnoldi iteration retains the generic nature of the integrability and chaos as well as the signature of non-Hermiticity through separate sets of coefficients (Arnoldi coefficients) even after including the dissipative environment. Our results suggest that the Arnoldi iteration is meaningful and more appropriate in dealing with open systems.
△ Less
Submitted 3 December, 2022; v1 submitted 12 July, 2022;
originally announced July 2022.
-
High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics
Authors:
Pinku Nath,
Jose J. Plata,
Julia Santana,
Ernesto J. Blancas,
Antonio M. Márquez,
Javier Fdez. Sanz
Abstract:
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from a experimental point of view, where only few laboratories around the world have the resources to test these materials under…
▽ More
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from a experimental point of view, where only few laboratories around the world have the resources to test these materials under extreme conditions, and also from a theoretical point of view, where actual methods are extremely expensive. Here, a new theoretical high-throughput framework for the prediction of the thermoelastic properties of materials is introduced. This approach can be systematically applied to any kind of crystalline material, drastically reducing the computational cost of previous methodologies. Elastic constants for UHTCs have been calculated at a wide range of temperatures with excellent agreement with experimentally reported values. Moreover, other mechanical properties such a bulk modulus, shear modulus or Poisson ration have been also explored. Other frameworks with similar computational cost have been used only for predicting isotropic or averaged properties, however this new approach opens the door to the calculation of anisotropic properties at a very low computational cost.
△ Less
Submitted 10 November, 2020;
originally announced November 2020.
-
A nucleation theory for yielding of nearly defect-free crystals: understanding rate dependent yield points
Authors:
Vikranth Sagar Reddy,
Parswa Nath,
Jürgen Horbach,
Peter Sollich,
Surajit Sengupta
Abstract:
Experiments and simulations show that when an initially defect free rigid crystal is subjected to deformation at a constant rate, irreversible plastic flow commences at the so-called {\em yield point}. The yield point is a weak function of the deformation rate, which is usually expressed as a power law with an extremely small non-universal exponent. We re-analyze a representative set of published…
▽ More
Experiments and simulations show that when an initially defect free rigid crystal is subjected to deformation at a constant rate, irreversible plastic flow commences at the so-called {\em yield point}. The yield point is a weak function of the deformation rate, which is usually expressed as a power law with an extremely small non-universal exponent. We re-analyze a representative set of published data on nanometer sized, mostly defect free, Cu, Ni and Au crystals in the light of a recently proposed theory of yielding based on nucleation of stable stress-free regions inside the metastable rigid solid. The single relation derived here, which is {\em not} a power law, explains data covering {\em fifteen} orders of magnitude in time scales.
△ Less
Submitted 23 December, 2019; v1 submitted 23 August, 2019;
originally announced August 2019.
-
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Authors:
Pinku Nath,
Demet Usanmaz,
David Hicks,
Corey Oses,
Marco Fornari,
Marco Buongiorno Nardelli,
Cormac Toher,
Stefano Curtarolo
Abstract:
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput workflows. Here, the 3-phonons quasi-harmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characteriz…
▽ More
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their effective applicability in autonomous high-throughput workflows. Here, the 3-phonons quasi-harmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches - 3-phonons, standard, and self- consistent QHAs - are all included within the automated, open-source framework AFLOW, allowing automated determination of properties with various implementations within the same framework.
△ Less
Submitted 12 July, 2018;
originally announced July 2018.
-
Spinodal superlattices of topological insulators
Authors:
Demet Usanmaz,
Pinku Nath,
Cormac Toher,
Jose Javier Plata,
Rico Friedrich,
Marco Fornari,
Marco Buongiorno Nardelli,
Stefano Curtarolo
Abstract:
Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBi$X_2$ ($X$=S, Se, Te) materials. The composition range for gapless states is addressed concurrently to the study of thermodynamically driven boundaries. By tailoring composition, the TlBiS$_2$-TlBiTe$_2$ system might produce both…
▽ More
Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBi$X_2$ ($X$=S, Se, Te) materials. The composition range for gapless states is addressed concurrently to the study of thermodynamically driven boundaries. By tailoring composition, the TlBiS$_2$-TlBiTe$_2$ system might produce both spinodal superlattices and two dimensional eutectic microstructures, either concurrently or separately. The dimensions and topological nature of the metallic channels are determined by following the spatial distribution of the charge density and the spin-texture. The results validate the proof of concept for obtaining spontaneously forming two-dimensional TI-conducting channels embedded into three-dimensional insulating environments without any vacuum interfaces. Since spinodal decomposition is a controllable kinetic phenomenon, its leverage could become the long-sought enabler for effective TI technological deployment.
△ Less
Submitted 16 March, 2018;
originally announced March 2018.
-
Do thermodynamically stable rigid solids exist?
Authors:
Parswa Nath,
Saswati Ganguly,
Jürgen Horbach,
Peter Sollich,
Smarajit Karmakar,
Surajit Sengupta
Abstract:
Customarily, crystalline solids are defined to be {\em rigid} since they resist changes of shape determined by their boundaries. However, rigid solids cannot exist in the thermodynamic limit where boundaries become irrelevant. Particles in the solid may rearrange to adjust to shape changes eliminating stress without destroying crystalline order. Rigidity is therefore valid only in the {\em metasta…
▽ More
Customarily, crystalline solids are defined to be {\em rigid} since they resist changes of shape determined by their boundaries. However, rigid solids cannot exist in the thermodynamic limit where boundaries become irrelevant. Particles in the solid may rearrange to adjust to shape changes eliminating stress without destroying crystalline order. Rigidity is therefore valid only in the {\em metastable} state that emerges because these particle rearrangements in response to a deformation, or strain, are associated with slow collective processes. Here, we show that a thermodynamic collective variable may be used to quantify particle rearrangements that occur as a solid is deformed at zero strain rate. Advanced Monte Carlo simulation techniques are then employed to obtain the equilibrium free energy as a function of this variable. Our results lead to a new view on rigidity: While at zero strain a rigid crystal coexists with one that responds to infinitesimal strain by rearranging particles and expelling stress, at finite strain the rigid crystal is metastable, associated with a free energy barrier that decreases with increasing strain. The rigid phase becomes thermodynamically stable by switching on an external field, which penalises particle rearrangements. This produces a line of first-order phase transitions in the field - strain plane that intersects the origin. Failure of a solid once strained beyond its elastic limit is associated with kinetic decay processes of the metastable rigid crystal deformed with a finite strain rate. These processes can be understood in quantitative detail using our computed phase diagram as reference.
△ Less
Submitted 5 March, 2018;
originally announced March 2018.
-
The AFLOW Fleet for Materials Discovery
Authors:
Cormac Toher,
Corey Oses,
David Hicks,
Eric Gossett,
Frisco Rose,
Pinku Nath,
Demet Usanmaz,
Denise C. Ford,
Eric Perim,
Camilo E. Calderon,
Jose J. Plata,
Yoav Lederer,
Michal Jahnátek,
Wahyu Setyawan,
Shidong Wang,
Junkai Xue,
Kevin Rasch,
Roman V. Chepulskii,
Richard H. Taylor,
Geena Gomez,
Harvey Shi,
Andrew R. Supka,
Rabih Al Rahal Al Orabi,
Priya Gopal,
Frank T. Cerasoli
, et al. (26 additional authors not shown)
Abstract:
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community…
▽ More
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at aflow.org, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available.
△ Less
Submitted 1 December, 2017;
originally announced December 2017.
-
Equilibrium and dynamic pleating of a crystalline bonded network
Authors:
Saswati Ganguly,
Jürgen Horbach,
Peter Sollich,
Parswa Nath,
Smarajit Karmakar,
Surajit Sengupta
Abstract:
We describe a phase transition that gives rise to structurally non-trivial states in a two-dimensional ordered network of particles connected by harmonic bonds. Monte Carlo simulations reveal that the network supports, apart from the homogeneous phase, a number of heterogeneous "pleated" phases, which can be stabilised by an external field. This field is conjugate to a global collective variable q…
▽ More
We describe a phase transition that gives rise to structurally non-trivial states in a two-dimensional ordered network of particles connected by harmonic bonds. Monte Carlo simulations reveal that the network supports, apart from the homogeneous phase, a number of heterogeneous "pleated" phases, which can be stabilised by an external field. This field is conjugate to a global collective variable quantifying "non-affineness", i.e.~the deviation of local particle displacements from local affine deformation. In the pleated phase, stress is localised in ordered rows of pleats and eliminated from the rest of the lattice. The {\em kinetics} of the phase transition is unobservably slow in molecular dynamics simulation near coexistence, due to very large free energy barriers. When the external field is increased further to lower these barriers, the network exhibits rich dynamic behaviour: it transforms into a {\em metastable} phase with the stress now localised in a {\em disordered} arrangement of pleats. The pattern of pleats shows ageing dynamics and slow relaxation to equilibrium. Our predictions may be checked by experiments on tethered colloidal solids in dynamic laser traps.
△ Less
Submitted 2 December, 2016;
originally announced December 2016.
-
Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Authors:
Jose J. Plata,
Demet Usanmaz,
Pinku Nath,
Cormac Toher,
Jesus Carrete,
Mark Asta,
Maarten de Jong,
Marco Buongiorno Nardelli,
Marco Fornari,
Stefano Curtarolo
Abstract:
One of the most accurate approaches for calculating lattice thermal conductivity, $κ_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path. High computational costs and lack of automation in the frameworks using this methodolo…
▽ More
One of the most accurate approaches for calculating lattice thermal conductivity, $κ_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path. High computational costs and lack of automation in the frameworks using this methodology affect the discovery rate of novel materials with ad-hoc properties. Here, we present the Automatic-Anharmonic-Phonon-Library, AAPL. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain $κ_l$, and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. We show an "experiment versus theory" study of the approach, we compare accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation, we demonstrate that it is possible to improve accuracy without increasing computational requirements by combining AAPL with the pseudo-hybrid functional ACBN0.
△ Less
Submitted 16 November, 2016;
originally announced November 2016.
-
High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity
Authors:
P. Nath,
J. J. Plata,
D. Usanmaz,
C. Toher,
M. Fornari,
M. Buongiorno Nardelli,
S. Curtarolo
Abstract:
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive…
▽ More
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the obstacles preventing the accelerated discovery of new high or low thermal conductivity materials. The Slack equation is the best alternative to other more expensive methodologies but is highly dependent on two variables: the acoustic Debye temperature, $θ_a$, and the Grüneisen parameter, $γ$. Furthermore, different definitions can be used for these two quantities depending on the model or approximation. In this article, we present a combinatorial approach to elucidate which definitions of both variables produce the best predictions of the lattice thermal conductivity, $κ_l$. A set of 42 compounds was used to test accuracy and robustness of all possible combinations. This approach is ideal for obtaining more accurate values than fast screening models based on the Debye model, while being significantly less expensive than methodologies that solve the Boltzmann transport equation.
△ Less
Submitted 26 July, 2016;
originally announced July 2016.
-
Resonance Raman scattering and ab initio calculation of electron energy loss spectra of MoS2 nanosheets
Authors:
Anirban Chakraborti,
Arun Singh Patel,
Pawan K. Kanaujia,
Palash Nath,
G. Vijaya Prakash,
Dirtha Sanyal
Abstract:
The presence of electron energy loss (EELS) peak is proposed theoretically in molybdenum disulfide (MoS2) nanosheets. Using density functional theory simulations and calculations, one EELS peak is identified in the visible energy range, for MoS2 nanosheets with molybdenum vacancy. Experimentally, four different laser sources are used for the Raman scattering study of MoS2 nanosheets, which show tw…
▽ More
The presence of electron energy loss (EELS) peak is proposed theoretically in molybdenum disulfide (MoS2) nanosheets. Using density functional theory simulations and calculations, one EELS peak is identified in the visible energy range, for MoS2 nanosheets with molybdenum vacancy. Experimentally, four different laser sources are used for the Raman scattering study of MoS2 nanosheets, which show two distinct Raman peaks, one at 385 cm-1 (E12g) and the other at 408 cm-1 (A1g). In the cases of three laser sources with wavelengths 405 nm (3.06 eV), 632 nm (1.96 eV) and 785 nm (1.58 eV), respectively, the intensity of E12g Raman peak is more than the A1g Raman peak, while in the case of excitation source of 532 nm (2.33 eV), the intensity profile is reversed and A1g peak is the most intense. Thus a resonance Raman scattering phenomenon is observed for 532 nm laser source.
△ Less
Submitted 8 April, 2016;
originally announced April 2016.
-
High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation
Authors:
Pinku Nath,
Jose J. Plata,
Demet Usunmaz,
Rabih Al Rahal Al Orabi,
Marco Fornari,
Marco Buongiorno Nardelli,
Cormac Toher,
Stefano Curtarolo
Abstract:
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational materials science. As a benchmark test to address the accuracy of the method and implementation, the specific heats, thermal expansion coefficients, Grüneisen para…
▽ More
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational materials science. As a benchmark test to address the accuracy of the method and implementation, the specific heats, thermal expansion coefficients, Grüneisen parameters and bulk moduli have been calculated for 130 compounds. It is found that QHA-APL can reliably predict such values for several different classes of solids with root mean square relative deviation smaller than 28% with respect to experimental values. The automation, robustness, accuracy and precision of QHA-APL enable the computation of large material data sets, the implementation of repositories containing thermal properties, and finally can serve the community for data mining and machine learning studies.
△ Less
Submitted 1 August, 2016; v1 submitted 22 March, 2016;
originally announced March 2016.
-
First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides
Authors:
Demet Usanmaz,
Pinku Nath,
Jose J. Plata,
Gus L. W. Hart,
Ichiro Takeuchi,
Marco Buongiorno Nardelli,
Marco Fornari,
Stefano Curtarolo
Abstract:
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our results agree with the available experimental data, our consolute temperatures substantially improve with respect t…
▽ More
High-throughput ab-initio calculations, cluster expansion techniques and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our results agree with the available experimental data, our consolute temperatures substantially improve with respect to previous computational modeling. The computed phase diagrams corroborate that the formation of spinodal nanostructures causes low thermal conductivities in these alloys. The presented approach, making a rational use of online quantum repositories, can be extended to study thermodynamical and kinetic properties of materials of technological interest.
△ Less
Submitted 1 September, 2015;
originally announced September 2015.