scholarly journals Ab initio based models for temperature-dependent magnetochemical interplay in bcc Fe-Mn alloys

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
Anton Schneider ◽  
Chu-Chun Fu ◽  
Osamu Waseda ◽  
Cyrille Barreteau ◽  
Tilmann Hickel
Keyword(s):  
Ab Initio ◽  
Temperature Dependent

scholarly journals Temperature-Dependent Properties of Molten Li2BeF4 Salt Using Ab Initio Molecular Dynamics

ACS Omega ◽  
2021 ◽  
Author(s):  
Khagendra Baral ◽  
Saro San ◽  
Ridwan Sakidja ◽  
Adrien Couet ◽  
Kumar Sridharan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent ◽  
Temperature Dependent Properties

Mechanism Investigation of Temperature Dependent Growth and Etching Process of GeCl4 on SiGe Surface: ab-initio Study

2021 ◽  
Author(s):  
Ji Young Park ◽  
Gyeom Kim ◽  
Jin Bum Kim ◽  
Sang-Moon Lee ◽  
Sae-jin Kim ◽  
...  
Keyword(s):  
Ab Initio ◽  
Etching Process ◽  
Ab Initio Study ◽  
Temperature Dependent ◽  
Dependent Growth

scholarly journals Temperature dependent mechanical properties of Mo–Si–B compounds via ab initio molecular dynamics

APL Materials ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 012106 ◽  
Author(s):  
C. C. Dharmawardhana ◽  
R. Sakidja ◽  
S. Aryal ◽  
W. Y. Ching
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Temperature Dependent

Ab initio Simulation of Vacancy Processes in Ni3Al

1998 ◽  
Vol 552 ◽  
Author(s):  
H. Schweiger ◽  
E. Moroni ◽  
W. Wolf ◽  
W. Püischl ◽  
W. Pfeiler ◽  
...  
Keyword(s):  
Activation Energy ◽  
Ab Initio ◽  
Point Defects ◽  
Nearest Neighbor ◽  
Defect Formation ◽  
Temperature Dependent ◽  
Ab Initio Simulation ◽  
Jump Model ◽  
Migration Barriers ◽  
Formation Energies

ABSTRACTProperties of point defects such as antisites and vacancies in Ni3A1 are studied by means of ab initio calculations for supercells. Temperature dependent quantitities such as defect formation energies are derived by means of a grandcanonical ensemble. Stimulated by experiments of residual resistivities suggesting an outstandingly large activation energy of 4.6 eV due to Al vacancies, several models for point like defects are treated in combination with calculated migration barriers for nearest neighbor jumps and also the six-jump model.

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