scholarly journals Efficient and reliable crystal structure predictions using first-principles force fields from symmetry-adapted perturbation theory

2020 ◽  
Author(s):  
Rahul Nikhar
Keyword(s):  
Crystal Structure ◽  
Perturbation Theory ◽  
First Principles ◽  
Force Fields

Crystal structure, compressibility and possible phase transitions in \boldvarepsilon-FeSi studied by first-principles pseudopotential calculations

1999 ◽  
Vol 55 (4) ◽  
pp. 484-493 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Geoffrey D. Price ◽  
I. G. Wood
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Stable Phase ◽  
Third Order ◽  
First Derivative ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Murnaghan Equation

An investigation of the relative stability of the FeSi structure and of some hypothetical polymorphs of FeSi has been made by first-principles pseudopotential calculations. It has been shown that the observed distortion from ideal sevenfold coordination is essential in stabilizing the FeSi structure relative to one of the CsCl type. Application of high pressure to FeSi is predicted to produce a structure having nearly perfect sevenfold coordination. However, it appears that FeSi having a CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 13 GPa. Fitting of the calculated internal energy vs volume for the FeSi structure to a third-order Birch–Murnaghan equation of state led to values, at T = 0 K, for the bulk modulus, K 0, and for its first derivative with respect to pressure, K 0′, of 227 GPa and 3.9, respectively.

First-principles calculations of crystal structure of Ag x Zn 1-x O alloys

2009 ◽  
Author(s):  
Qixin Wan ◽  
Zhihua Xiong ◽  
Dongmei Li ◽  
Guodong Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
First Principles Calculations

First-principles study of Al–Ni–Y ternary compounds for crystal structure validation

2008 ◽  
Vol 462 (1-2) ◽  
pp. 262-266 ◽  
Author(s):  
Dongwon Shin ◽  
William J. Golumbfskie ◽  
Earle R. Ryba ◽  
Zi-Kui Liu
Keyword(s):  
Crystal Structure ◽  
First Principles ◽  
Structure Validation ◽  
Ternary Compounds ◽  
First Principles Study
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