First-principles study of order-disorder transitions in multicomponent solid-solution alloys
نویسندگان
چکیده
منابع مشابه
Mechanical properties of Ni-based solid solution alloys: A first principles study
Present work describes the structural stability and mechanical properties of Ni-based binary and ternary alloys. These alloys have been evaluated using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The equilibrium lattice constant values of the phase in these alloys are in good agreement with the experimental data obtained by X-ray diffraction...
متن کاملProperties of multilayered and multicomponent nitride alloys from first principles
This thesis is a theoretical exploration of properties of multilayered and multicomponent nitride alloys, in particular their mixing thermodynamics and elastic behaviors. Systematic investigation of properties of a large class of materials, such as the multicomponent nitride solid solutions, is in line with the modern approach of high-throughput search of novel materials. In this thesis we benc...
متن کاملMetastabilities across disorder-broadened first-order transitions
We discuss first-order phase transitions that are broadened by disorder, but still remain first order on the local mesoscopic level. Using vortex-matter as our paradigm, we argue that phase transitions in general can be broadened by two different causes viz. due to a distribution of the phase transition point (field or temperature) from one region of the sample to another, or due to a distribut...
متن کاملWeak first-order superfluid-solid quantum phase transitions.
We study superfluid-solid zero-temperature transitions in two-dimensional lattice boson-spin models using worm-algorithm Monte Carlo simulations. We observe that such transitions are typically first order with the exception of special high-symmetry points which require fine-tuning in the Hamiltonian parameter space. We present evidence that the superfluid-checkerboard solid and superfluid-valen...
متن کاملFirst-principles study of „BiScO3...1Àx-„PbTiO3...x piezoelectric alloys
We report a first-principles study of a class of (BiScO3)12x-(PbTiO3)x ~BS-PT! alloys recently proposed by Eitel et al. as promising materials for piezoelectric actuator applications. We show that ~i! BS-PT displays very large structural distortions and polarizations at the morphotropic phase boundary ~MPB! ~we obtain a c/a of ;1.05–1.08 and P tet'0.9 C/m ); ~ii! the ferroelectric and piezoelec...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2019
ISSN: 0953-8984,1361-648X
DOI: 10.1088/1361-648x/ab13d8