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A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Materials Science and Engineering".

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 25569

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Special Issue Editors

Dr. Leonid Burakovsky

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Guest Editor

Theoretical Division, T-1, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Interests: phase diagram of condensed matter; equation of state; phase transitions; topological properties of condensed matter, linear defects: dislocations, disclinations, defect-mediated phase transitions, geometrical frustration; amorphous, granular, and polycrystalline matter; shock waves in granular and polycrystalline materials; analytic modeling of the physical properties of condensed matter; molecular dynamics (MD) simulations, both classical (MolDy, DL−POLY) and first-principles quantum (VASP); phase diagram studies; high pressure–high temperature polymorphism
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Dr. Alexander I. Landa

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Guest Editor

Lawrence Livermore National Laboratory, Livermore, CA 94550, USA
Interests: actinides and nuclear fuels; electronic structure; metals and alloys
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Over the past decade, Applied Sciences has published hundreds of papers and has become one of the leading forums on different aspects of science, engineering, and technology. Materials is one of the fastest developing sections of the journal. It encourages multi-disciplinary research in the field of materials science relevant to both technological advances and social progress.

The Special Issue "Feature Paper Collection in Section Materials" to be published in 2021 will present a collection of feature papers on recent developments in materials science related but not limited to mechanical and thermodynamic properties of materials including metals, alloys, polymers, ceramics, and hybrid materials, functional materials for environmental applications and novel manufacturing techniques, CALPHAD-type modeling, classical and ab initio quantum molecular dynamics simulations, and phase diagram construction.

The Special Issue is seeking papers that feature original research, as well as review articles. The journal offers high-quality peer review and a rapid publication process. Submission to this Special Issue is now open and will be open till December 31, 2021. Invited papers may be considered for full or partial waiver of the publication cost. If you would like to be invited to contribute to this Special Issue, please send the (tentative) title and abstract of your potential paper/review to one of the two co-guest editors listed below. We are looking forward to receiving your contribution.

Dr. Leonid Burakovsky
Dr. Alexander I. Landa
Guest Editors

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Published Papers (11 papers)

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Research

25 pages, 7402 KiB

Open AccessArticle

Understanding the Formation of Complex Phases: The Case of FeSi₂

by Patrice E. A. Turchi, Volodymyr I. Ivashchenko, V. I. Shevchenko, Leonid Gorb, Jerzy Leszczynski and Aurélien Perron

Appl. Sci. 2023, 13(23), 12669; https://doi.org/10.3390/app132312669 - 25 Nov 2023

Viewed by 1229

Abstract

One of the fundamental goals of materials science is to understand and predict the formation of complex phases. In this study, FeSi₂ is considered as an illustration of complex phase formation. Although Fe and Si both crystallize with a simple structure, namely, body-centered cubic (bcc A2) and diamond (A4) structures, respectively, it is rather intriguing to note the existence of two complex structures in the Si-rich part of the phase diagram around FeSi₂: α-FeSi₂ at high temperatures (HT) with a slight iron-deficient structure and β-FeSi₂ (also referred to as Fe₃Si₇) at low temperatures (LT). We re-analyze the geometry of these two phases and rely on approximant phases that make the relationship between these two phases simple. To complete the analysis, we also introduce a surrogate of the C16 phase that is observed in FeGe₂. We clearly identify the relationship that exists between these three approximant phases, corroborated by a ground-state analysis of the Ising model for describing ordering that takes place between the transition metal element and the “vacancies”. This work is further supported by ab initio electronic structure calculations based on density functional theory in order to investigate properties and transformation paths. Finally, extension to other alloys, including an entire class of alloys, is discussed. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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13 pages, 2199 KiB

Open AccessArticle

Thermodynamics of Liquid Immiscibility in Iron-Silicate Melt Systems: A Study of Nuclear Fallout Glass

by Emily E. Moore, Timothy P. Genda, Enrica Balboni, Zurong Dai, Aurélien Perron and Kimberly B. Knight

Appl. Sci. 2023, 13(5), 3220; https://doi.org/10.3390/app13053220 - 2 Mar 2023

Viewed by 1486

Abstract

In a ground-interacting nuclear explosion, elements derived from environmental and anthropogenic material, such as iron, silicon, and aluminum, can be incorporated into the fireball. When significant amounts of metals are entrained, the resulting melt may display immiscible textures. The composition of these textures is a record of the temperature of formation and cooling rates (or thermodynamic stability) of the melts and can provide unique constraints on the early cooling conditions of these events. Here, a thermodynamic approach using calculated phase diagrams, the CALPHAD method, is used to predict temperature and composition ranges where stable liquid immiscibility might result in the textures observed in nuclear fallout glass. Sensitivity of the immiscibility to the presence of relative Al, Ca, and Mg content is also explored and compared to fallout samples, and partition coefficients are introduced to understand the preferred distribution of components into each liquid phase. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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14 pages, 1682 KiB

Open AccessArticle

High-Temperature Thermodynamics of Uranium from Ab Initio Modeling

by Per Söderlind, Alexander Landa, Emily E. Moore, Aurélien Perron, John Roehling and Joseph T. McKeown

Appl. Sci. 2023, 13(4), 2123; https://doi.org/10.3390/app13042123 - 7 Feb 2023

Cited by 2 | Viewed by 3027

Abstract

We present high-temperature thermodynamic properties for uranium in its γ phase (γ-U) from first-principles, relativistic, and anharmonic theory. The results are compared to CALPHAD modeling. The ab initio electronic structure is obtained from density-functional theory (DFT) that includes spin–orbit coupling and an added self-consistent orbital-polarization (OP) mechanism for more accurate treatment of magnetism. The first-principles method is coupled to a lattice dynamics scheme that is used to model anharmonic lattice vibrations, namely, Self-Consistent Ab Initio Lattice Dynamics (SCAILD). The methodology can be summarized in the acronym DFT + OP + SCAILD. Upon thermal expansion, γ-U develops non-negligible magnetic moments that are included for the first time in thermodynamic theory. The all-electron DFT approach is shown to model γ-U better than the commonly used pseudopotential method. In addition to CALPHAD, DFT + OP + SCAILD thermodynamic properties are compared with other ab initio and semiempirical modeling and experiments. Our first-principles approach produces Gibbs free energy that is essentially identical to CALPHAD. The DFT + OP + SCAILD heat capacity is close to CALPHAD and most experimental data and is predicted to have a significant thermal dependence due to the electronic contribution. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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19 pages, 5712 KiB

Open AccessArticle

Hybrid-Density Functional Calculations of Structural, Electronic, Magnetic, and Thermodynamic Properties of α-Cu₂P₂O₇

by Xiaoyong Yang, Ping Zhang and Pavel Korzhavyi

Appl. Sci. 2023, 13(1), 498; https://doi.org/10.3390/app13010498 - 30 Dec 2022

Cited by 2 | Viewed by 2701

Abstract

We present a comparative study (using PBE, PBE0, and HSE functionals) of electronic and atomic structure, magnetism, and phonon dispersion relations of

α

-Cu

_{2}

_{2}

_{7}

. Four possible magnetic configurations are considered, FM, AFM-1, AFM-2, and AFM-3. The calculations [...] Read more.

We present a comparative study (using PBE, PBE0, and HSE functionals) of electronic and atomic structure, magnetism, and phonon dispersion relations of

α

-Cu

_{2}

_{2}

_{7}

. Four possible magnetic configurations are considered, FM, AFM-1, AFM-2, and AFM-3. The calculations reveal that

α

-Cu

_{2}

_{2}

_{7}

is mechanically and thermodynamically stable. The elastic moduli indicate a weak resistance of the compound to volume and shear deformations. The electronic structure at the valence band maximum is dominated by O, with a small admixture of Cu-

d_{x^{2} - y^{2}}

states. The conduction band results from the hybridization between Cu and O states which, in the case of AFM-2, produces the largest band gap of 3.966 eV and the smallest magnetic moment of ±0.785

μ_{B}

on Cu. AFM-2 is found to be the lowest-energy structure that may be viewed as consisting of quasi-one-dimensional −Cu

_{1} -

_{2} -

_{3} -

_{4} -

chains along the b axis; the antiferromagnetism is due to two identical Cu−O−Cu paths with a bond angle of 100.301

^{\circ}

. The phonon spectra exhibit four distinct frequency ranges corresponding to different vibrational modes of ions and ionic groups. Thus, a quantitative description of the structural, electronic, and magnetic properties of

α

-Cu

_{2}

_{2}

_{7}

is possible using the HSE hybrid functional, which enables computational studies of transition metal pyro compounds. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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14 pages, 356 KiB

Open AccessArticle

Unified Analytic Melt-Shear Model in the Limit of Quantum Melting

by Leonid Burakovsky and Dean L. Preston

Appl. Sci. 2022, 12(21), 11181; https://doi.org/10.3390/app122111181 - 4 Nov 2022

Viewed by 1193

Abstract

Quantum melting is the phenomenon of cold (zero-temperature) melting of a pressure-ionized substance which represents a lattice of bare ions immersed in the background of free electrons, i.e., the so-called one-component plasma (OCP). It occurs when the compression of the substance corresponds to the zero-point fluctuations of its ions being so large that the ionic ordered state can no longer exist. Quantum melting corresponds to the classical melting curve reaching a turnaround point beyond which it starts going down and eventually terminates, when zero temperature is reached, at some critical density. This phenomenon, as well as the opposite phenomenon of quantum crystallization, may occur in dense stellar objects such as white dwarfs, and may play an important role in their evolution that requires a reliable thermoelasticity model for proper physical description. Here we suggest a modification of our unified analytic melt-shear thermoelasticity model in the region of quantum melting, and derive the corresponding Grüneisen parameters. We demonstrate how the new functional form for the cold shear modulus can be combined with a known equation of state. One of the constituents of the new model is the melting curve of OCP crystal which we also present. The inclusion of quantum melting implies that the modified model becomes applicable in the entire density range of the existence of the solid state, up to the critical density of quantum melting above which the solid state does not exist. Our approach can be generalized to model melting curves and cold shear moduli of different solid phases of a multi-phase material over the corresponding ranges of mechanical stability. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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17 pages, 19781 KiB

Open AccessArticle

Estimates of Quantum Tunneling Effects for Hydrogen Diffusion in PuO₂

by Nir Goldman, Luis Zepeda-Ruiz, Ryan G. Mullen, Rebecca K. Lindsey, C. Huy Pham, Laurence E. Fried and Jonathan L. Belof

Appl. Sci. 2022, 12(21), 11005; https://doi.org/10.3390/app122111005 - 30 Oct 2022

Cited by 2 | Viewed by 1756

Abstract

We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO

_{2}

based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relatively insensitive to choice of exchange correlation [...] Read more.

We detail the estimation of activation energies and quantum nuclear vibrational tunneling effects for hydrogen diffusion in PuO

_{2}

based on Density Functional Theory calculations and a quantum double well approximation. We find that results are relatively insensitive to choice of exchange correlation functional. In addition, the representation of spin in the system and use of an extended Hubbard U correction has only a small effect on hydrogen point defect formation energies when the PuO

_{2}

lattice is held fixed at the experimental density. We then compute approximate activation energies for transitions between hydrogen interstitial sites seeded by a semi-empirical quantum model and determine the quantum tunneling enhancement relative to classical kinetic rates. Our model indicates that diffusion rates in H/PuO

_{2}

systems could be enhanced by more than one order of magnitude at ambient conditions and that these effects persist at high temperature. The method we propose here can be used as a fast screening tool for assessing possible quantum nuclear vibrational effects in any number of condensed phase materials and surfaces, where hydrogen hopping tends to follow well defined minimum energy pathways. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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13 pages, 7440 KiB

Open AccessArticle

Ab Initio Phase Diagram of Chromium to 2.5 TPa

by Samuel R. Baty, Leonid Burakovsky, Darby J. Luscher, Sky K. Sjue and Daniel Errandonea

Appl. Sci. 2022, 12(15), 7844; https://doi.org/10.3390/app12157844 - 4 Aug 2022

Cited by 7 | Viewed by 1705

Abstract

Chromium possesses remarkable physical properties such as hardness and corrosion resistance. Chromium is also a very important geophysical material as it is assumed that lighter Cr isotopes were dissolved in the Earth’s molten core during the planet’s formation, which makes Cr one of [...] Read more.

3 d

transition metals. In a very recent combined experimental and theoretical study (Anzellini et al., Scientific Reports, 2022), the equation of state and melting curve of chromium were studied to 150 GPa, and it was determined that the ambient body-centered cubic (bcc) phase of crystalline Cr remains stable in the whole pressure range considered. However, the importance of the knowledge of the physical properties of Cr, specifically its phase diagram, necessitates further study of Cr to higher pressure. In this work, using a suite of ab initio quantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid–solid phase transition boundaries, we obtain the theoretical phase diagram of Cr to 2.5 TPa. We calculate the melting curves of the two solid phases that are present on its phase diagram, namely, the lower-pressure bcc and the higher-pressure hexagonal close-packed (hcp) ones, and obtain the equation for the bcc-hcp solid–solid phase transition boundary. We also obtain the thermal equations of state of both bcc-Cr and hcp-Cr, which are in excellent agreement with both experimental data and QMD simulations. We argue that 2180 K as the value of the ambient melting point of Cr which is offered by several public web resources (“Wikipedia,” “WebElements,” “It’s Elemental,” etc.) is most likely incorrect and should be replaced with 2135 K, found in most experimental studies as well as in the present theoretical work. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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8 pages, 1202 KiB

Open AccessCommunication

High-Temperature Thermodynamics Modeling of Graphite

by Per Söderlind, Alexander Landa, Randolph Q. Hood, Emily E. Moore, Aurélien Perron and Joseph T. McKeown

Appl. Sci. 2022, 12(15), 7556; https://doi.org/10.3390/app12157556 - 27 Jul 2022

Cited by 1 | Viewed by 1842

Abstract

We present high-temperature thermodynamic properties for graphite from first-principles anharmonic theory. The ab initio electronic structure is obtained from density-functional theory coupled to a lattice dynamics method that is used to model anharmonic lattice vibrations. This combined approach produces free energies and specific heats for graphite that compare well with available experiments and results from models that empirically represent experimental data, such as CALPHAD. We show that anharmonic theory for the phonons is essential for accurate thermodynamic quantities above about 1000 K. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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25 pages, 2413 KiB

Open AccessArticle

Thermodynamics and Magnetism of SmFe₁₂ Compound Doped with Co and Ni: An Ab Initio Study

by Alexander Landa, Per Söderlind, Emily E. Moore and Aurélien Perron

Appl. Sci. 2022, 12(10), 4860; https://doi.org/10.3390/app12104860 - 11 May 2022

Cited by 8 | Viewed by 2807

Abstract

Ni-doped Sm(Fe_1−xCo_x)₁₂ alloys are investigated for their magnetic properties. The Sm(Fe,Co)₁₁M₁ compound (M acts as a stabilizer) with the smallest (7.7 at.%) rare-earth-metal content has been recognized as a possible contender for highly efficient permanent magnets thanks to its significant anisotropy field and Curie temperature. The early transition metals (Ti-Mn) as well as Al, Si, and Ga stabilize the SmFe₁₂ compound but significantly decrease its saturation magnetization. To keep the saturation magnetization in the range of 1.4–1.6 T, we suggest replacing a certain amount of Fe and Co in the Sm(Fe_1−xCo_x)₁₂ alloys with Ni. Ni plays the role of a thermodynamic stabilizer, and contrary to the above-listed elements, has the spin moment aligned parallel to the spin moment of the SmFe₁₂ compound, thereby boosting its saturation magnetization without affecting the anisotropy field or Curie temperature. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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25 pages, 25708 KiB

Open AccessArticle

Analytic Binary Alloy Volume–Concentration Relations and the Deviation from Zen’s Law

by Alexander Landa, John E. Klepeis, Robert E. Rudd, Kyle J. Caspersen and David A. Young

Appl. Sci. 2021, 11(13), 6231; https://doi.org/10.3390/app11136231 - 5 Jul 2021

Cited by 9 | Viewed by 2857

Abstract

Alloys expand or contract as concentrations change, and the resulting relationship between atomic volume and alloy content is an important property of the solid. While a well-known approximation posits that the atomic volume varies linearly with concentration (Zen’s law), the actual variation is more complicated. Here we use the apparent size of the solute (solvent) atom and the elasticity to derive explicit analytical expressions for the atomic volume of binary solid alloys. Two approximations, continuum and terminal, are proposed. Deviations from Zen’s law are studied for 22 binary alloy systems. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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12 pages, 1510 KiB

Open AccessFeature PaperArticle

Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

by Per Söderlind, Lin H. Yang, Alexander Landa and Amanda Wu

Appl. Sci. 2021, 11(12), 5643; https://doi.org/10.3390/app11125643 - 18 Jun 2021

Cited by 7 | Viewed by 3018

Abstract

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the c_ii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions. Full article

(This article belongs to the Special Issue Feature Paper Collection in Section Materials)

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