Statics of Phase Transformation in Ni-Al, Ni-Ti And Cu-Zn: a First Principles Study

1991 ◽  
Vol 246 ◽  
Author(s):  
P. E. A. Turchi ◽  
M. Sluiter
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Mean Field ◽  
Potential Approximation ◽  
Chemical Order ◽  
Field Approach ◽  
First Order ◽  
Displacive Transformation ◽  
B2 Phase ◽  
Structure Properties

AbstractWe show that the interplay between electronic structure properties, crystalline effects and local chemical order is quite distinct for Ni-Al, Ni-Ti and Cu-Zn, although they all exhibit a first order displacive transformation upon cooling from a high temperature partially ordered B2 phase. For this purpose, electronic structure and phase stability properties of these three alloys are investigated with a first principles approach. The study is based upon the Generalized Perturbation Method applied to the Korringa-Kohn-Rostoker multiple scattering description of the Coherent Potential Approximation, and temperature effects are taken into account within a generalized mean field approach.

First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices

2017 ◽  
Vol 136 (2) ◽  
Author(s):  
Jesús Muñiz ◽  
Christian Celaya ◽  
Ana Mejía-Ozuna ◽  
Ana Karina Cuentas-Gallegos ◽  
L. M. Mejía-Mendoza ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solid State ◽  
First Principles ◽  
First Principles Study ◽  
Solid State Devices ◽  
Carbon Substrates ◽  
Structure Properties

Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study

2020 ◽  
Vol 22 (4) ◽  
pp. 2498-2508 ◽  
Author(s):  
Lingling Yu ◽  
Shoutian Sun ◽  
Xiang Ye
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Period Length ◽  
First Principles Calculations ◽  
Ribbon Width ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Structure Properties

The electronic structure properties of Janus MoSSe/WSSe superlattice nanoribbons (SLNRs) are investigated by first-principles calculations. The ribbon width, combination ratio and period length have a great effect on the properties of the SLNRs.

Pressure induced superconductivity and electronic structure properties of scandium hydrides using first principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (85) ◽  
pp. 81534-81541 ◽  
Author(s):  
Yong-Kai Wei ◽  
Jiao-Nan Yuan ◽  
Faez Iqbal Khan ◽  
Guang-Fu Ji ◽  
Zhuo-Wei Gu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Superconducting Properties ◽  
Structure Properties

The electronic, vibrational and superconducting properties of scandium hydrides (ScH2 and ScH3) under pressure were studied using first-principles calculations.

A Comparative First Principles Study of Phase Stability in Ni-Ti and Ni-Al Alloys Around Equiatomic Composition

1990 ◽  
Vol 186 ◽  
Author(s):  
P.E.A. Turchi ◽  
M. Sluiter ◽  
F.J. Pinski ◽  
D.D. Johnson
Keyword(s):  
Electronic Structure ◽  
Internal Energy ◽  
Phase Stability ◽  
First Principles ◽  
Al Alloys ◽  
Equiatomic Composition ◽  
Potential Approximation ◽  
Dependent Part ◽  
Substitutional Alloys ◽  
Effective Cluster

AbstractElectronic structure and phase stability properties of Ni-Ti and Ni-Al around equiatomic composition are investigated with a first principles approach. The study is based upon the generalized purturbation method applied to the Korringa-Kohn-Rostoker multiple scattering formulation of the coherent potential approximation. Within this framework, effective cluster interactions which build up the configuration-dependent part of the internal energy are calculated. The strength of ordering tendencies in both bcc-based substitutional alloys is compared and contrasted in terms of hybridisation effects, in relation with experimental evidences.

scholarly journals Unexpected Light-Induced Thermal Hysteresis in Matrix Embedded Low Cooperative Spin Crossover Microparticles

2021 ◽  
Vol 7 (5) ◽  
pp. 59
Author(s):  
Diana Plesca ◽  
Anastasia Railean ◽  
Radu Tanasa ◽  
Alexandru Stancu ◽  
Jérôme Laisney ◽  
...  
Keyword(s):  
Ground State ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Mean Field ◽  
High Spin State ◽  
Field Approach ◽  
First Order ◽  
External Pressures ◽  
Matrix Interactions ◽  
Spin Ground State

The embedding of spin-crossover micro- or nanocrystals in various surroundings dramatically changes their functionalities based on first-order spin transitions. The dampening of their internal cooperativity, together with introducing a new kind of interactions occurring at interfaces between spin-crossover particles and their environment, results in spectacular effects, as an enhanced hysteresis with non-cooperative transitions. In this work, we deal with the influence of the embedding matrix on the light-induced thermal hysteresis (LITH) in the case of spin-crossover microparticles of Fe(phen)2(NCS)2. Despite the low cooperativity of this compound, the competition between the continuous photoexcitation towards the metastable high spin state and the relaxation down to low spin ground state leads to a light-induced thermal hysteresis, with a quasi-static width of around 10 K. This unexpected hysteresis is explained by considering a switch-on/cutoff mechanism of the particle–matrix interactions in the framework of a mean-field approach based on negative external pressures, with Gaussian distributed variations and of an Ising-like model with various interactions with the environment. Additional first-order reversal curves measurements and corresponding calculated distributions are in line with relaxations under light and confirm the existence of a non-kinetic LITH.

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