An Atomistic Study of Ti Segregation to Lamellar Interfaces in Ti-RICH TiAl

1997 ◽  
Vol 492 ◽  
Author(s):  
K. Ito ◽  
V. Vitek
Keyword(s):  
The Other ◽  
Many Body ◽  
Monte Carlo Calculations ◽  
Narrow Region ◽  
Specific Distribution ◽  
Thin Region ◽  
Body Potential ◽  
Atomistic Study ◽  
Lamellar Interfaces ◽  
The Ideal

ABSTRACTIn this paper we analyze the effect of the surplus of titanium in the bulk on γ/γ interfaces. Monte Carlo calculations using a central force many-body potential suggest that in Ti rich alloys titanium segregates to the 120° rotational fault and the pseudotwin. This leads to the formation of a thin region of the DO19 Ti3Al at these interfaces. While titanium does not segregate to the ordered twin, it does to the ordered twin with the APB. But in this case the interface dissociates into the 120° rotational fault and the pseudotwin. The calculations further show that there are two types of atomic sites at the interfaces. One is the same as in the ideal L10 the other, to which the segregation takes place, is specific for interfaces parallel to {111} planes. The specific distribution of the sites favored for segregation is the reason why segregation leads to the formation of a narrow region of the DO19 Ti3Al in the 120° rotational fault and the pseudotwin.

An Atomistic Study of Dislocations Controlling the Deformation Behavior of TiAl

1994 ◽  
Vol 364 ◽  
Author(s):  
A. Girschick ◽  
V Vitek
Keyword(s):  
Deformation Behavior ◽  
Single Phase ◽  
The Other ◽  
Plastic Behavior ◽  
Many Body ◽  
Atomistic Study ◽  
The Impact

AbstractAtomistic studies of dislocation cores in a model TiAl compound (L10) carried out using Finnis-Sinclair type many body potentials are presented. Two different core configurations, one planar and the other non-planar, were found for both 1/2〈110] ordinary dislocations and 〈101] superdislocations while a core containing a microtwin was found in the case of the l/2[112] dislocation. The impact of these core structures upon the plastic behavior or PST and single-phase TiAl crystals is discussed.

scholarly journals Atomistic Study on the Mechanical Behavior of Silicon-Base Nanotubes

2021 ◽  
Vol 5 (1) ◽  
pp. 31-35
Author(s):  
Prabhjot Singh Singh ◽  
Iqbal Singh Chahal
Keyword(s):  
Young’S Modulus ◽  
Young's Modulus ◽  
Strain Curve ◽  
Potential Energy Function ◽  
Many Body ◽  
Total Strain Energy ◽  
Silicon Nanotubes ◽  
Different Diameters ◽  
Body Potential ◽  
Atomistic Study

Recently, silicon nanotubes (SiNTs) have been successfully synthesized and have attracted many researchers to work on the different aspects of them. In the present study, the stress-strain curve along with the Young’s modulus as a significant mechanical property of single walled silicon nanotubes at different diameters are determined. The simulation is performed by the use of molecular dynamics based on the Tersoff-Brenner many-body potential energy function. The results of the total strain energy of nanotubes as an accurate and effective methodology are used to establish appropriate expressions for evaluating Young’s modulus of the nanotubes.

MOLECULAR-DYNAMICS SIMULATIONS OF CARBON NANOCAGE STRUCTURES: NANOBALLS AND NANOTOROIDS

2001 ◽  
Vol 12 (05) ◽  
pp. 685-690 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
DERVIŞ CAN VURAL
Keyword(s):  
Heat Treatment ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Computer Simulations ◽  
Potential Energy Function ◽  
The Other ◽  
Many Body ◽  
Dynamics Simulations ◽  
Carbon Nanocage ◽  
Body Potential

The structural stability of carbon nanocages, fullerens and toroids, have been investigated by performing molecular-dynamics computer simulations. The systems considered are C 120 and C 240 in ball and toroidal structures. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that C 120 ball is very unstable, and the other structures are relatively more strong against heat treatment.

FROM CARBON NANOTUBES TO CARBON NANORODS

2000 ◽  
Vol 11 (06) ◽  
pp. 1247-1255 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Heat Treatment ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Potential Energy ◽  
Potential Energy Function ◽  
The Other ◽  
Single Wall Carbon Nanotubes ◽  
Many Body ◽  
Multi Wall Carbon Nanotubes ◽  
Body Potential

The structural properties of single and multi-wall carbon nanotubes and the formation of carbon nanorods from multi-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanorod formation takes place with smallest possible multi-wall nanotubes under heat treatment. On the other hand, it has been also found that single-wall carbon nanotubes are stronger than the multi-wall nanotubes against heat treatment.

NEUROTIC SYMPTOMATICS RELATED TO PERSONAL CHARACTERISTICS IN YOUTH

2019 ◽  
pp. 2014-2019
Author(s):  
Milen Dimov
Keyword(s):  
Personal Characteristics ◽  
The Self ◽  
The Other ◽  
Social Responsiveness ◽  
Training Process ◽  
Self Assessment ◽  
School Year ◽  
Real Behavior ◽  
Low Levels ◽  
The Ideal

The present study traces the dynamics of personal characteristics in youth and the manifested neurotic symptoms in the training process. These facts are the reason for the low levels of school results in the context of the existing theoretical statements of the problem and the empirical research conducted among the trained teenagers. We suggest that the indicators of neurotic symptomatology in youth – aggression, anxiety, and neuroticism, are the most demonstrated, compared to the other studied indicators of neurotic symptomatology. Studies have proved that there is a difference in the act of neurotic symptoms when tested in different situations, both in terms of expression and content. At the beginning of the school year, neurotic symptoms, more demonstrated in some aspects of aggressiveness, while at the end of school year, psychotism is more demonstrated. The presented summarized results indicate that at the beginning of the school year, neurotic symptoms are strongly associated with aggression. There is a tendency towards a lower level of social responsiveness, both in the self-assessment of real behavior and in the ideal “I”-image of students in the last year of their studies. The neurotic symptomatology, more demonstrated due to specific conditions in the life of young people and in relation to the characteristics of age.

KONSTRUKSI ISLAM DALAM KEKUASAAN NEGARA

1970 ◽  
Vol 6 (2) ◽  
Author(s):  
Nurul Aini Musyarofah
Keyword(s):  
Islamic Law ◽  
Social Condition ◽  
The Other ◽  
Good Society ◽  
Ideal Form ◽  
Other Hand ◽  
Islamic Politics ◽  
The Relationship ◽  
The Ideal

The relationship between Islam and state raises a controversy that includes two main groups;formalists and substantialists. Both of them intend to achieve a good social condition which is inaccordance with Islamic politics. The ideal form of good society to be achieved is principallydescribed in the main source of Islamic law, Al Qur’an and As Sunnah, as follows. A form of goodsociety should supprot equality and justice, egalitarianism, and democracy in its social community.The next problem is what the needed methods and instruments to achieve the ideal Islamic politicsare. In this case, the debate on the formalization and substance of Islamic teaching is related to therunning formal political institution.Each group claims itself to be the most representative to the ideal Islam that often leads to anescalating conflict. On the other hand thr arguments of both groups does not reach the wholeMuslims. As a result, the discourse of Islam and state seems to be elitist and political. As a result,Both groups suspect each other each other and try to utilize the controversy on the relationshipbetween Islam and state to get their own benefit which has no relation with the actualization ofIslamic teaching.

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

scholarly journals The phase diagram of carbon dioxide from correlation functions and a many-body potential

2021 ◽  
Vol 155 (2) ◽  
pp. 024503
Author(s):  
Amanda A. Chen ◽  
Alexandria Do ◽  
Tod A. Pascal
Keyword(s):  
Carbon Dioxide ◽  
Phase Diagram ◽  
Correlation Functions ◽  
Many Body ◽  
Body Potential

scholarly journals $$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

2021 ◽  
Vol 140 (4) ◽  
Author(s):  
Nicolas Louis ◽  
Stephan Kohaut ◽  
Michael Springborg
Keyword(s):  
Genetic Algorithms ◽  
Structure Optimization ◽  
Structural Similarity ◽  
Similarity Function ◽  
Many Body ◽  
Coordination Numbers ◽  
Energetic Properties ◽  
Ag Clusters ◽  
Body Potential ◽  
Mixed Clusters

AbstractUsing a combination of genetic algorithms for the unbiased structure optimization and a Gupta many-body potential for the calculation of the energetic properties of a given structure, we determine the putative total-energy minima for all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with a total number of atoms $$m+n$$ m + n up to 55. Subsequently, we use various descriptors to analyze the obtained structural and energetic properties. With the help of a similarity function, we show that the pure Ag and Rh clusters are structurally similar for sizes up to around 20 atoms. The same approach gives that the mixed clusters tend to possess a larger structural similarity with the pure Rh clusters than with the pure Ag clusters. However, for clusters with $$m\simeq n\ge 25$$ m ≃ n ≥ 25 , other structures dominate. The effective coordination numbers for the Ag and Rh atoms as well as the radial distributions of those atoms indicate that there is a tendency towards segregation with Rh atoms forming an inner part and the Ag atoms forming a shell. Only few clusters, all with a fairly large total number of atoms, are found to be particularly stable.

Sign in / Sign up

Export Citation Format

Share Document