Prediction of thermodynamically stable Li–B compounds at ambient pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

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Prediction of stable Cu-Li binary intermetallics from first-principles calculations: Stoichiometries, crystal structures, and physical properties

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2018.07.020 ◽

2018 ◽

Vol 766 ◽

pp. 640-648 ◽

Cited By ~ 3

Author(s):

Jiahui Yu ◽

Dawei Zhou ◽

Chunying Pu ◽

Xin Tang ◽

Feiwu Zhang

Keyword(s):

Physical Properties ◽

Crystal Structures ◽

First Principles ◽

First Principles Calculations

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First-principles studies on phase stability, anisotropic elastic and electronic properties of Al-La binary system intermetallic compounds

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101101 ◽

2020 ◽

Vol 24 ◽

pp. 101101

Author(s):

Fenger Sun ◽

Guowei Zhang ◽

Xiaoyan Ren ◽

Mingjie Wang ◽

Hong Xu ◽

...

Keyword(s):

Binary System ◽

Electronic Properties ◽

Intermetallic Compounds ◽

Phase Stability ◽

First Principles ◽

Anisotropic Elastic

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Phase stability and physical properties of BAs and BP compounds: An ab-initio study

Computational Condensed Matter ◽

10.1016/j.cocom.2019.e00434 ◽

2020 ◽

Vol 22 ◽

pp. e00434 ◽

Cited By ~ 1

Author(s):

Y. Megdoud ◽

R. Mahdjoubi ◽

M. Amrani ◽

H. Bendjeddou ◽

S. Ghemid ◽

...

Keyword(s):

Physical Properties ◽

Ab Initio ◽

Phase Stability ◽

Ab Initio Study

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Phase stability, elastic and electronic properties of Cu–Zr binary system intermetallic compounds: A first-principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.11.018 ◽

2014 ◽

Vol 588 ◽

pp. 96-102 ◽

Cited By ~ 50

Author(s):

Jinglian Du ◽

Bin Wen ◽

Roderick Melnik ◽

Yoshiyuki Kawazoe

Keyword(s):

Binary System ◽

Electronic Properties ◽

Intermetallic Compounds ◽

Phase Stability ◽

First Principles ◽

First Principles Study

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Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory

10.5772/intechopen.99481 ◽

2021 ◽

Author(s):

Thiti Bovornratanaraks ◽

Prutthipong Tsuppayakorn-aek

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Ab Initio ◽

Crystal Structures ◽

Density Functional ◽

Ambient Pressure ◽

Extreme Conditions ◽

Functional Theory ◽

Novel Structure ◽

And Performance

The relation between thermodynamically stable and electronic structure preparation is one of the fundamental questions in physics, geophysics and chemistry. Since the discovery of the novel structure, this has remained as one of the main questions regarding the very foundation of elemental metals. Needless to say this has also bearings on extreme conditions physics, where again the relation between structure and performance is of direct interest. Crystal structures have been mainly at ambient conditions, i.e. at room temperature and ambient pressure. Nevertheless it was realized early that there is also a fundamental relation between volume and structure, and that this dependence could be most fruitfully studied by means of high pressure experimental techniques. From a theoretical point of view this is an ideal type of experiment, since only the volume is changed, which is a very clean variation of the external conditions. Therefore, at least in principle, the theoretical approach remains the same irrespective of the high pressure loading of the experimental sample. Theoretical modeling is needed to explain the measured data on the pressure volume relationships in crystal structures. Among those physical properties manifested itself under high pressure, superconductivity has emerged as a prominent property affected by pressure. Several candidate structure of materials are explored by ab initio random structure searching (AIRSS). This has been carried out in combination with density functional theory (DFT). The remarkable solution of AIRSS is possible to expect a superconductivity under high pressure. This chapter provide a systematically review of the structural prediction and superconductivity in elemental metals, i.e. lithium, strontium, scandium, arsenic.

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Phase stability and physical properties of nanolaminated materials from first principles

10.3384/diss.diva-124564 ◽

2016 ◽

Author(s):

Thore Andreas ◽

Keyword(s):

Physical Properties ◽

Phase Stability ◽

First Principles

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First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03523a ◽

2021 ◽

Author(s):

Md. Didarul Islam Bhuyan ◽

Rana Hossain ◽

Ferdous Ara ◽

Mohammed Abdul Basith

Keyword(s):

Electronic Structure ◽

Physical Properties ◽

Structural Stability ◽

Phase Stability ◽

Ground State ◽

First Principles ◽

Magnetic Behavior ◽

Double Perovskite ◽

First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

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