304 research outputs found
Theoretical study of metal borides stability
We have recently identified metal-sandwich (MS) crystal structures and shown
with ab initio calculations that the MS lithium monoboride phases are favored
over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73,
180501(R) (2006)]. According to previous studies synthesized lithium monoboride
tends to be boron-deficient, however the mechanism leading to this phenomenon
is not fully understood. We propose a simple model that explains the
experimentally observed off-stoichiometry and show that compared to such
boron-deficient phases the MS-LiB compounds still have lower formation enthalpy
under high pressures. We also investigate stability of MS phases for a large
class of metal borides. Our ab initio results suggest that MS noble metal
borides are less unstable than the corresponding AlB-type phases but not
stable enough to form under equilibrium conditions.Comment: 14 pages, 15 figure
Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
Density functional theory calculations have been used to identify stable
layered Li--B crystal structure phases derived from a recently proposed
binary metal-sandwich (MS) lithium monoboride superconductor. We show that the
MS lithium monoboride gains in stability when alloyed with electron-rich metal
diborides; the resulting ordered LiB ternary phases may form
under normal synthesis conditions in a wide concentration range of for a
number of group-III-V metals . In an effort to pre-select compounds with the
strongest electron-phonon coupling we examine the softening of the in-plane
boron phonon mode at in a large class of metal borides. Our results
reveal interesting general trends for the frequency of the in-plane boron
phonon modes as a function of the boron-boron bond length and the valence of
the metal. One of the candidates with a promise to be an MgB-type
superconductor, LiAlB, has been examined in more detail: according to
our {\it ab initio} calculations of the phonon dispersion and the
electron-phonon coupling , the compound should have a critical
temperature of K.Comment: 10 pages, 9 figures, submitted to PR
Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth
We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for
low-temperature chemical vapor deposition growth of single walled carbon
nanotubes (SWCNTs). By using the size-pressure approximation and ab initio
modeling, we prove that for both Fe-rich (~80% Fe or more) and Mo-rich (~50% Mo
or more) Fe:Mo clusters, the presence of carbon in the cluster causes
nucleation of Mo2C. This enhances the activity of the particle since it
releases Fe, which is initially bound in a stable Fe:Mo phase, so that it can
catalyze SWCNT growth. Furthermore, the presence of small concentrations of Mo
reduce the lower size limit of low-temperature steady-state growth from ~0.58nm
for pure Fe particles to ~0.52nm. Our ab initio-thermodynamic modeling explains
experimental results and establishes a new direction to search for better
catalysts.Comment: 7 pages, 3 figures. submitte
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic 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—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework
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Discovery of high-entropy ceramics via machine learning
AbstractAlthough high-entropy materials are attracting considerable interest due to a combination of useful properties and promising applications, predicting their formation remains a hindrance for rational discovery of new systems. Experimental approaches are based on physical intuition and/or expensive trial and error strategies. Most computational methods rely on the availability of sufficient experimental data and computational power. Machine learning (ML) applied to materials science can accelerate development and reduce costs. In this study, we propose an ML method, leveraging thermodynamic and compositional attributes of a given material for predicting the synthesizability (i.e., entropy-forming ability) of disordered metal carbides. The relative importance of the thermodynamic and compositional features for the predictions are then explored. The approach’s suitability is demonstrated by comparing values calculated with density functional theory to ML predictions. Finally, the model is employed to predict the entropy-forming ability of 70 new compositions; several predictions are validated by additional density functional theory calculations and experimental synthesis, corroborating the effectiveness in exploring vast compositional spaces in a high-throughput manner. Importantly, seven compositions are selected specifically, because they contain all three of the Group VI elements (Cr, Mo, and W), which do not form room temperature-stable rock-salt monocarbides. Incorporating the Group VI elements into the rock-salt structure provides further opportunity for tuning the electronic structure and potentially material performance
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