scholarly journals Thermodynamic properties of tin: Part I Experimental investigation, ab-initio modelling of α-, β-phase and a thermodynamic description for pure metal in solid and liquid state from 0 K

Calphad ◽  
2019 ◽  
Vol 65 ◽  
pp. 50-72 ◽  
Author(s):  
A.V. Khvan ◽  
T. Babkina ◽  
A.T. Dinsdale ◽  
I.A. Uspenskaya ◽  
I.V. Fartushna ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Liquid State ◽  
Thermodynamic Description ◽  
Pure Metal ◽  
Β Phase

Ab-initio investigation of structural, electronic, magnetic and thermodynamic properties of ErX (X = N, P, As and Sb) compounds

2021 ◽  
Vol 27 ◽  
pp. e00540
Author(s):  
Muhammad Nasir Rasul ◽  
Memoona Mehmood ◽  
Altaf Hussain ◽  
Alina Manzoor ◽  
Muhammad Azhar Khan ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio

Ab-initio study of the structural, electronic, elastic and thermodynamic properties of Sc3XB (X=Sn, Al, Hf)

2021 ◽  
pp. 114305
Author(s):  
A. Benamer ◽  
Y. Medkour ◽  
S.Sâad Essaoud ◽  
S. Chaddadi ◽  
A. Roumili
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Study

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

scholarly journals Ab initio investigation of nonlinear optical, electronic, and thermodynamic properties of BEDT-TTF molecule: doping with boron

Heliyon ◽  
2021 ◽  
pp. e07461
Author(s):  
G.F. Olinga Mbala ◽  
M.T. Ottou Abe ◽  
Z. Ntieche ◽  
G.W. Ejuh ◽  
J.M.B. Ndjaka
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Nonlinear Optical

Experimental investigation and thermodynamic description of the Ni–Ta–W system

Calphad ◽  
2022 ◽  
Vol 76 ◽  
pp. 102381
Author(s):  
Jiejie Shi ◽  
Cuiping Guo ◽  
Changrong Li ◽  
Zhenmin Du
Keyword(s):  
Experimental Investigation ◽  
Thermodynamic Description
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