Electronic and thermoelectric properties of ybmg2x2 (x= p, as, sb, bi) zintl compounds by first-principles method

S Khan, R Neffati, T Usman, MW Ahsraf, S Khan… - Journal of Rare …, 2022 - Elsevier
In this work the structural, electronic and thermoelectric properties of YbMg 2 X 2 (X= P, As,
Sb, Bi) zintl compounds were investigated comprehensively using first principles study. The …

N-body potential for simulating lattice defects and diffusion in copper

AI Kartamyshev, AG Lipnitskii, VN Maksimenko… - Computational Materials …, 2023 - Elsevier
We present a new classical interatomic potential for molecular dynamics simulations of
copper. The potential was developed within the N-body approach, which, in addition to pair …

Bulk modulus of second-order pressure derivative for nanomaterials

R Gupta, M Gupta - Bulletin of Materials Science, 2021 - Springer
The high-pressure compression behaviour of titanium dioxide (TiO 2)(Rutile phase), iron
oxide (γ γ-Fe 2 O 3), magnesium oxide (MgO) and copper oxide (CuO) nanomaterials are …

A theoretical model to study melting of metals under pressure

K Kholiya, J Chandra - Modern Physics Letters B, 2015 - World Scientific
On the basis of the thermal equation-of-state a simple theoretical model is developed to
study the pressure dependence of melting temperature. The model is then applied to …

Variation of Bulk Modulus, Its First Pressure Derivative, and Thermal Expansion Coefficient with Applied High Hydrostatic Pressure

MA Mahammed, HB Mohammed - Advances in Condensed …, 2023 - Wiley Online Library
Throughout this work, the equations of variation of the isothermal bulk modulus, its first
pressure derivative, and the volumetric thermal expansion coefficient as a function of …

Elastic and Optoelectronic Properties of the Double Perovskites Cs2PdX6 (X= Br, Cl): a Density Functional Theory Study

A Abdulganiyu - 2020 - search.proquest.com
The conversion of solar energy radiation in the form of sunlight directly into the electrical
current with the use of semiconductor devices is called Photovoltaic (PV) Solar Cells, which …

[PDF][PDF] Thermal expansivity coefficient (α) and isothermal bulk modulus (KT) obtained for fatty acids in liquid phase to estimate the Anderson-Grüneisen parameter (δT)

MRF Júnior, MAP Rocha… - … J. Chem. Stu, 2018 - researchgate.net
Background: A conceptual equation to evaluate the Anderson–Grüneisen parameter (δT)
has been used. This equation has been applied to estimate the parameter for the fatty acids …

Phase stability of carbon, oxygen and carbon dioxide under extreme PT conditions, beyond the harmonic approximation

BH Cogollo Olivo - 2020 - repositorio.unicartagena.edu.co
Daily, we can observe how pressure and temperature have a profound e ect on matter. For
instance, at ambient pressure water transforms into vapor when heated to 100° C, and …

[HTML][HTML] A theoretical extension applied to Pure Acids with Long Carbon Chain in Liquid Phase to analyse their behavior in Solid Phase

M Franco Junior, N Rocha, W Pereira - Revista ION, 2021 - scielo.org.co
Abstract In this work, Peng-Robinson EOS (equation of state) was chosen to represent liquid
phase behavior. Then, regarding the three acids, Lauric, Palmitic and Stearic, bulk modulus …

The Electronic and Thermoelectric Properties of Ybmg2x2 (X= P, as, Sb, Bi) Zintl Compounds by First Principles Method

G Murtaza, S Khan, DF Khan, R Neffati… - Available at SSRN … - papers.ssrn.com
In this work the structural, electronic and thermoelectric properties of YbMg2X2 (X= P, As,
Sb, Bi) zintl compounds are investigated comprehensively for the first time using first …