AB initio calculation of the thermodynamic properties of liquid alloys with the application to NiAl. A nonlocal resonant pseudopotential approach

1990 ◽  
Vol 117-118 ◽  
pp. 589-592 ◽  
Author(s):  
Yu.K. Kovneristyi ◽  
N.A. Vatolin ◽  
E.G. Gurskaya ◽  
A.I. Landa ◽  
M.V. Romankevitch ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Liquid Alloys ◽  
Pseudopotential Approach

Ab-initio calculation of the ground and excited states of MgH using a pseudopotential approach

2009 ◽  
Vol 471 (1-3) ◽  
pp. 22-28 ◽  
Author(s):  
J.-M. Mestdagh ◽  
P. de Pujo ◽  
B. Soep ◽  
F. Spiegelman
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Pseudopotential Approach

Ab initio calculation of mechanical and thermodynamic properties of Gd2Zr2O7 pyrochlore

2020 ◽  
Vol 243 ◽  
pp. 122565
Author(s):  
Fen Luo ◽  
Bingsheng Li ◽  
Zhicheng Guo ◽  
Yi Xie ◽  
Linyan Li ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation

A first-principles studies on TlX (X=P, As)

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Yasemin Ciftci ◽  
Kemal Colakoglu ◽  
Engin Deligoz
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Lattice Parameter ◽  
Functional Theory ◽  
Zinc Blende ◽  
The Density Functional Theory ◽  
Pseudopotential Approach ◽  
Theoretical Results ◽  
Good Agreement

AbstractWe present an ab initio study of the structural, electronic and thermodynamic properties of TlX(X=P,As). The plane-wave pseudopotential approach to the density-functional theory within the LDA and GGA approximations implemented in VASP (Viena Ab-initio Simulation Package) is used. The calculated lattice parameter, elastic constants, and band structures are compared with other available theoretical results, and good agreement is obtained. In addition, we have calculated the transition pressure (P t) from zinc-blende (ZB) to (rock-salt) NaCl structures, and have examined some thermodynamic properties.

scholarly journals Ab initio calculation of phase transitions, elastic, and thermodynamic properties of MnPd alloys

2012 ◽  
Vol 61 (24) ◽  
pp. 246201
Author(s):  
Zhang Wei ◽  
Chen Wen-Zhou ◽  
Wang Jun-Fei ◽  
Zhang Xiao-Dong ◽  
Jiang Zhen-Yi
Keyword(s):  
Phase Transitions ◽  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation

Ab initio calculation of the thermodynamic properties of liquid alkali metals

2011 ◽  
Vol 2011 (8) ◽  
pp. 709-714 ◽  
Author(s):  
V. A. Krashaninin ◽  
A. A. Yur’ev ◽  
E. A. Yur’ev
Keyword(s):  
Thermodynamic Properties ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Alkali Metals ◽  
Liquid Alkali Metals
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